DEFLAGRATION AND DETONATION MODELING OF

HETEROGENEOUS CONDENSED PI-IASE EXPLOSIVES

by

Joseph Ryan Peterson

A Senior Honors Thesis Submitted to the Faculty of

The University of Utah
In Partial Fulfillment of the Requirements for the

Honors Degree in Bachelor of Science

In

Chemisty

Approved:

Dr. Charles A. Wight Dr.'Henry S. White

Supervisor Chair, Department of Chemistry

Department Honors Advisor Dean, Flonors College

May 2012
 ABSTRACT

A modeling approach to the deflagration and detonation phenomena is employed to study

a variety of explosive scenarios. An engineering model for macroscale reaction of

energetic materials over the wide range of explosive reaction from deflagration to

detonation is developed based upon solid foundation of two previously developed

reactive models. The model is calibrated for the representative explosive PBX-9501 with

a number of standard experiments including the strand burner, flyer plate, and rate stick

tests. The model is then validated against a number of more complex experiments

including the cylinder test and Steven test. Resolution effects for both deflagration and

detonation models are explored. Upper bound resolutions are identified for both reaction

regimes and implications for large-scale modeling are presented. Work continues in

extending the model to represent heterogeneous explosive configurations as homogenous

materials. This necessitates implementation of a bulk compaction model, which has yet

to be completed. Validation of the bulk compaction model in various scenarios and the

resulting thermodynamic state necessitated comparisons with mesoscale simulations. A

mesoscale model is implemented from various thermodynamic and material models

posed in literature. Validation of the mesoscale models against experiments led to very

favorable agreement. Results from varied density granular simulations lead to insight into

initiation dependence on initial density, leaving the platform good for comparing bulk

scale scenarios for experimentally intractable problems.

 TABLE OF CONTENTS

ABSTRACT ii

I. INTRODUCTION 1

A. DEFLAGRATION 3

B. DETONATION 7

C. MODELING 10

II. METHODS 15

A. SIMULATION METHODOLOGY 15

B. BULK SCALE MODELING 16

1. DDT1 FORMULATION 17

2. VALIDATION EXPERIMENTS 21

C. MESOSCALE MODELING 23

III. RESULTS 24

A. BULK SCALE MODELS 24

1. STRAND BURNER TEST 24

2. POP-PLOT TEST 25

3. RATE STICK TEST 27

4. CYLINDER TEST 27

5. STEVEN TEST 28

6. SLOW COOK-OFF TEST 28

B. MESOSCALE MODELS 29

1. SINGLE CRYSTAL EXPERIMENTS 29

iii
 I
j

2. GRANULAR HMX STRESS GAUGE EXPERIMENTS 29

3. VARYING DENSITY GRANULAR BEDS 30

IV. DISCUSSION 31

A. BULK SCALE MODELS 31

B. MESOSCALE MODELS 36

V. CONCLUSIONS 38

VI. REFERENCES 40

A. FIGURES 45

iv
 1

I. INTRODUCTION

A great push occurred in the last century towards understanding the energetics of

explosive materials largely due to the desire to create weapons that are more powerful,

more reliable and safer to handle. What captivated the researchers of explosions was the

rate at which high energetic (explosive) materials react and the ensuing damage from the

energy release. Furthermore, the sensitivity of the explosives could vary significantly

with formulation, temperature, pressure and age. One of the greatest curiosities is that

many explosives can react at two very different rates. The two regimes are separated by

the Mach 1 point, and named deflagration and detonation for reaction in subsonic and

supersonic flow regimes respectively. The shock physics nature of detonation interested

such great scientists as Taylor and ZePDovich, von Neumann and Doring, and great

strides where made in understanding the detonation phenomena [21,55,61]. At the other

end of the spectrum, those such as Kuo and Beckstead applied the principles of gas flame

and thermodynamics of various phases of materials to understand the low rate

combustion of explosives thus brining fine control to practical applications [7].

Of particular interest over the past half century has been the safety of explosives.

Inevitably, the explosive sciences and technologies were used to generate great weapons.

The safety of these weapons in storage and transport has been of great interest as a

number of situations have caused loss of life and property. A number of accidents

involving rocket motors and mining explosives have resulted from what conventionally

was thought would be a safe operating conditions. In general, some thermal or

mechanical insult occurred and the explosive transitioned from the slow reaction to a

detonation. The rate of energy release is much larger in detonations resulting in more
 2

damage and increased danger to human. Studies have identified a number of different

types of transitions from slow reaction to detonation including deflagration to detonation

transition (DDT), slow cook-off to detonation (XDT) and shock to detonation transition

(SDT) depending on the type and duration of the initiation. A difficulty exists in

designing, implementing and accurately analyzing large accident scenarios

experimentally. Generally, small tests have been performed on the order of a meter at

maximum. Furthermore, the tests generally involve one or just a handful of the explosive

devices. These tests cannot adequately address the “sympathetic” explosion seen during

real world shipping and storage accidents with any economic feasibility. This fact has

driven the field of explosives modeling.

Computational models provide the potential for a safe and economically feasible

means of exploring these real life scenarios. Advances in explosives modeling, material

modeling and simulation capabilities in parallel with increase in computational capability

in the last two decades has put the predictive simulation within grasp. What remains is

development of bulk scale models capable of capturing relevant physics. The aim of this

paper is to describe the advancements made at the University of Utah towards these ends.

The introduction continues with discussion of subsonic reaction known as

deflagration, followed by discussion of supersonic reaction known as detonation and

concludes with a discussion of general thermodynamics modeling and a brief discussion

of the paradigms chosen in these modeling efforts. Simulation methods are presented in

Section II with discussions of the reaction model developed along with discussion of the

material models and material parameters chosen for various materials in the validation

experiments. Section III begins with results from the calibration experiment results,
 3

continues with discussion of validation experiments for the bulk scale reaction model,

and concludes with results from more resent mesoscale modeling of granular compaction.

Section IV concludes with a discussion of the results and implications for current

capabilities. Finally, a critical review of the necessary model advancements that still

must be accurately modeled in order to simulate the large accidents is presented.

A. DEFLAGRATION

Deflagration is a term used to describe subsonic combustion of a material. The

subsonic nature of the reaction is due to the time scale of thermal activation. The actual

burning rate of energetic material is generally temperature and pressure dependent due to

the competition of hot product gases away from the reaction surface and the thermal

diffusion from those products back to the unreacted starting material. Usually, two

modes of deflagration are identified, due to the large discrepancy in the rate of reaction

propagation normal to the surface of the explosive of interest. Conductive burning is the

slower of the two, generally consuming material at rates between a few millimeters per

second and a few centimeters per second at reasonable pressure and temperature. At the

other end of the spectrum is convective burning which is characterized by rates between a

few hundred meters per second to perhaps one or two thousand meters per second that are

usually induced via some mechanical insult or reactant confinment

The nature of conductive burning can easily be understood by striking a match

and watching the flame burn down the surface of the match staff. The propagation of the

flame down the staff can be seen to be slow, and the flame itself is seen to be sheet-like,

or in computational fluid dynamic language the flame is said to be laminar. Conductive

burning can then be thought of as surface burning. Convective burning is a little bit more

difficult to visualize, but one can easily think of a scenario that embodies this type of

burning. For example, if one imagines a dust cloud of energetic particles that are burning

it is easy to imagine the flame flowing through this material rapidly due to the large

amount of low-density space where hot gas can diffuse. The increased surface area

allows the reaction front to move rapidly through and thus consume more of the body of

explosive in a given timeframe. In this way, convective burning can be thought of as the

process of pushing hot gas into a material, which differs from surface burning where hot

gas is pushed way form the material surface. Before further discussing conductive and

convective burning, and the transition between the two, it is necessary to understand the

chemical and physical processes involved in deflagration.

Combustion is a thermally activated oxidation reaction between some fuel and an

oxidizer. Solid materials generally have combustion character similar to the schematic

seen in Figure 1. The solid is heated by conduction or radiation until reaching its melting

point or in some cases thermal decomposition temeprautre, after which combustion

generally begins to occur, causing the large molecules making up the solid to split into

smaller reactive intermediates. These reactive intermediates generally “foam” out of the

melt layer in bubbles. Beyond this melt layer, exists a “dark-zone” which is

characterized by a “stand-off distance.” This dark zone is generally a region in which the

reactive intermediates absorb more energy and eventually either react into smaller

molecules or act as radical catalysts for further reaction. Following the decomposition of

large molecules, smaller diatomic and triatomic molecules are formed releasing energy

that causes the luminous flame seen above a burning surface. In “high energetic”
 5

materials, or those that are used as primary, secondary or tertiaiy explosives, this trend of

burning is followed, with some variation in flame nature. For example, some materials

begin to react before they melt or some materials have a double flame structure where a

temperature plateau is hit, prior to further reaction of high activation energy reactants that

increases the temperature to a second plateau. An example of the first is ammonium

perchlorate (AP), a common rocket propellant. These double plateau combustibles are

generally a mixture of two different fuels and are often called double base propellants for

this reason. The explosives studied here are generally made of organic molecules that

show the single plateau nature. Furthermore, the explosives studied are generally mixed

with a small percentage of plastic bonding agent and are known as plastic bonded

explosives (PBX). The “ideal” nature of these explosives, or the tendency to detonate

completely with little effect from inertial confinement, makes them useful in a number of

applications. In addition, this property makes them dangerous thus desirable materials

for computational study.

The organic molecule studied most commonly, and the focus of this study, is

known as octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX), and can be seen in

Figure 2 along with other common organic high energetics such as pentaerythritol

tetranitrate (PETN), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), triaminotrinitrobenzene

(TATB), 2,4,6-trinitrophenylmethylnitramine (Tetryl) and trinitrotoluene (TNT) (as well

as AP for comparison). The common feature of these explosives is the ring like structure,

and the abundance of nitro groups. The nitro groups are the oxidizer, while the carbon

linkages are the reducing agent. Each of these molecules is itself a complete reaction

source, and thus finds use as propellants, fracking equipment and mining explosives.
Many studies have been performed attempting to elucidate the reaction of products

through the reaction zone, and modeling studies have been performed. Many of the

intermediates are not known but the major players have been identified using mass

spectrometry and give insight into the main reaction pathway [7]. While some total

kinetic models formulated with over 40 species and over a hundred reactions, the concern

here will be on the major intermediates and products, and their general behaviors.

Cleavage of the N-N bond between the nitro group and the ring for reactants such

as RDX and HMX, and the cleavage of the C-N bond in others such as TATB and TNT

are generally accepted as the initiation step [11]. The final products of combustion

reactions of these organic molecules are the simple diatomic and triatomic molecules H2 ,

CO, CO 2 , N 2 , NO and NO 2 . A schematic of the degradation pathway for HMX can be

seen in Figure 3. There are two pathways from initiation. The first is the accepted

pathway for N-N bond schism with concerted bond formation of the nitro group with the

neighboring axial hydrogen forming the HONO intermediate [11]. Another is the

breaking of one of the C-N bonds, which is thought to rapidly cascade around the ring

breaking every other C-N bond forming a number of CH2N 2 O2 intermediates that then

react to simpler combustibles. HONO and CH2N 2 O2 rapidly react in the dark zone to the

final products as the molecules get closer to the luminous flame [34].

With this knowledge of combustion, it is time to readdress both modes of

deflagration. Both are thought to generally follow the same reaction pathway but the

observed behaviors are radically different. Belayev presented a theory for this fact based

on the stand-off distance of the flame [8]. The stand-off distance is affected by the

reaction rate and the rate of diffusion. Thus, the distance is a function of both
 7

temperature and pressure, with temperature tending to increase and pressure tending to

decrease this stand-off. Since the dark zone is generally endothermic, in order for a

flame to be able to sustain itself above some surface, there must be enough space for the

molecules to absorb the eneTgy required to react to final products and form the flame

prior to diffusing away from the flame front. Since convective burning can thought of as

the burning of explosives inside of defects such as pores, cracks and other surface

features, it becomes a function of the pressure of the gas above a given surface. What

Belayev noted was that if the pressure was large enough, the luminous, heat-releasing

zone of the flame could penetrate into surface defects and accelerate burning normal to

the laminar bum front. However, this increased surface area tends to increase the

convection speed and hot reacting gases pressurize the defect causing both damage and

ignition of larger portions of the material, A great example of mesoscale modeling of this

phenomenon can be seen in works of Beckstead et al. [7]. The transition between

conductive and convective burning is a function of many variables, including but not

limited to: material damage, material temperature, device confinement, porosity, gas

pressure and reaction timescales. Therefore the process is difficult to model with many

efforts having been made over the years.

B. DETONATION

Supersonic reactions in high energetics are also known. Called detonation, this

reaction is characterized by a reactive shock wave that propagates through the material

faster than the speed of sound. In these reactions, the shock wave heats the material at

the reaction front quickly enough to induce reaction on the time scale of nanoseconds.
The reaction energy is partitioned between the enthalpy and work in such a way that the

expansion of products sustains the high pressure of the shock front and ultimately the

reaction. The reactive shock wave is well studied both analytically and experimentally in

gases [13,31], and the theory is generally applied to condensed phase reactions

[25,46,50,52]. And while the empirical models designed for condensed explosives give

reasonable results, the actual physical validity of the theory in condensed explosives is

still subject to question.

The basis for detonation modeling is in shock physics. Models were largely based

on the conservation equations for mass, momentum and energy that will be presented in

the next section. Theories created around the turn of the century by those such as

Chapman and Jouguet formed the bases of early reaction models and relied on the

Hugoniot curve and the Rayleigh line [13,31]. The Hugoniot is the curve showing the

progress of the shock compression as the wave passes a region of material and the

Rayleigh line relates shock pressure, detonation velocity and the initial state of an

equilibrium mixture. The shock moves up this curve as it passes, and expands down an

adiabat that is determined by any entropy or energy change in the system due to melting,

reaction, damage or other dissipative mechanisms. A schematic of the Chapman-Jouguet

(CJ) theory can be seen in Figure 4, with interesting features such as the Rayleigh line,

which identifies a minimum of Gibbs free energy at the end of the reaction [16], and the

intermediate reaction Hugoniots which can be thought of as a mixture curve between

reactants and products. In CJ theory, the curve moves up the Rayleigh line towards the

CJ point, the tangent between the product Flugoniot and line from the starting state, until

it reaches the point. This point of reaction is known as the CJ point, and is where the
Gibbs energy is minimum and the reaction is complete. These reactions are generally

modeled as first order decomposition. A major deficiency with this theory was identified

near the middle of the last century, namely that the reaction occurs instantly, and

motivated new work in the field.

Three scientists, Zel’dovich from Russia, von Neumann from Germany and

Doring from America independently discovered the new theory. The theory is known as

ZePdovich-von Neumann-Doring (ZND) theory, and is based on the idea that the

explosive reacts over a finite timescale [21,55,61] The theory can be understood by

examining Figure 4. The consequences of the finite reaction time is that the shock must

compress the material up to some huge pressure, known as the von Neumann (VN) spike

to induce reaction, upon which the molecules have enough energy to react. At the

extreme the reaction can happen as quickly as a few nanoseconds. Two possibilities in

the way this process proceeds have been postulated. The first is that the reaction occurs

quickly and the actual CJ point is reached at the end of the shock wave. The other is that

the reaction acts slowly, and the product Hugoniot is met far down stream (see Figure 5

for an explanation of a shock propagating) beyond the sonic plane. The distinction is

important, as the sonic plane, which is defined by the equation:

Us = Up + C (1)

where Us is the shock speed, Up is the material velocity (also called the particle velocity)

and C is the speed of sound in the shocked material, defines the point at which reaction

can affect the propagation of the reactive wave. Therefore, two types of detonations can

be seen, those that react entirely before the CJ point, and those that do not. This cut-off

acts as the distinction between high and secondary explosives. High explosives are those
such as HMX, RDX, TNT and PETN and secondary explosives are those such as TATB

and ammonium nitrate fuel oil (ANFO). The high explosive class is of interest as the

explosives have similar characteristics to gas phase detonations, and are more easily

described with first-order kinetics using good Hugoniot fits [38].

Typical pressures seen in detonation are in the gigapascal (GPa) range, with VN

spikes as high as perhaps 60 GPa and CJ points for high explosives between 25 and 35

GPa [42]. A state of the art schematic of the whole detonation process was presented by

Chidester et al. [14], which lends great insight into the progress of the system behavior as

the reactive wave passes over explosive material. Vibrational energy is imparted as the

shock passes. This energy redistributes and is consumed in the bond breaking process.

Bond breaking results in exothermic reaction and small reactive products form with high

intermolecular vibrational energy. Finally, these reaction products expand towards

chemical equilibrium and the CJ state is reached. These temporal and spatial scales are

impractical for any bulk simulation and thus simple models have been employed.

Discussion of these models as well as general discussion of computer modeling of

thermodynamics and kinetics will be presented in the next section. In general, the

process of detonation is understood well enough on the length and timescales that are of

interest in real scenarios.

C. MODELING

Computer models require a set of conservation equations as well as a

discretization strategy for solving the partial differential equations that arise in the

formulation of these equations. Models vary in complexity depending on the desired

length scale (also known as resolution). Consequently, the demand for experimental

fitting data at a desired resolution scales at least linearly with model complexity. The

result is that the predictability of the model outside of the range for which it was fit is

suspect. This point will be discussed shortly. The discretization strategy also imparts a

degree of freedom into the solution resulting in increased uncertainty. The implications

are explored extensively in this work however; a high level description of the simulation

methodologies adopted in order to solve the conservation equations must first be

presented.

The conservation equations (also known as governing equations) of continuum

mechanics generally include terms for mass, momentum and energy as well as a scheme

for advancing the system in time. Examples of the balance equations can be written in

the Lagrangian from:

f *0

a**#

where dots indicated derivatives, arrows indicate vector quantities, T indicates a

transpose and the V symbol implies the gradient of that quantity (or the first spatial

derivative in each of the cardinal coordinates). Here p is the density, v is the velocity

vector, b is the forces vector at the point of the body, o is the Cauchy stress tensor, e is

the internal energy, q is the heat flux term and s includes a source of energy (for instance

in a reaction). Each of the vector quantities is a function of both space and time. These

equations allow a closure over the system that can be solved using partial differential

computational techniques.
 There are two formulations of continuum mechanics that are popular, namely

Lagrangian and Eulerian. Eulerian mechanics is generally used in grid based models and

are useful for fluid mechanics where advection of mass, momentum and energy between

neighboring cells in the grid approximates the motion of the system. The downfall of the

formulation is that the grid remains fixed, and time and spatial location based history of

the system cannot be saved. Lagrangian mechanics is formulated to rectify this problem.

The materials are discretized not into cells but into a set of finite points that approximate

the material. Solid materials are often better represented with the Lagrangian

formulation, as history of the stresses in the material as well as the extent of plasticity or

damage, or other spatially localized quantities of interest may be tracked. In these

formulations, the Lagrangian ‘particles’ are moved around the domain, and the history

the material is stored.

Both find their place in simulations of explosives and both impart a different type

of uncertainty due to approximation. In the case of the Eulerian formulation, the cell size

is the limiting factor on convergence. Convergence is the correct solution of the

governing equations. In the case of Lagrangian formulation, the particle density, or the

total number of particles chosen to represent the material is the limiting factor on

convergence. Care must be taken to minimize resolution effects, while maintaining

simulation sizes that are feasible on available computational resources.

On top of these formulations, more specialized models are generally chosen to

better represent specific material behaviors in the domain. These include reaction

models, material models, equation of state (EOS), melt temperature, specific heat

equations and a host of others. The complexity of these models, especially from the
standpoint of predictability of results, largely depends on the extent to which they may be

formulated a priori (from first principles). Specifically for reaction, empirical, semi-

empirical and first principles based models have been formulated. While empirical

models exist that do decently well in both the deflagration and detonation regimes, for

example the Vielle’s power law model and the Ignition and Growth (I&G) model [52],

they have little predictability outside the temperature or pressure range for which they

were calibrated. At the other end of the spectrum, species based models have been

developed for deflagration with more than 40 species and 150 reactions [7]. However,

the tractability of these problems on any length or timescales is impossible. Hence, we

attempt to focus on the semi-empirical equations that are mostly based on physics with a

few fitting terms. Semi-empirical equations have found more success in deflagration

than detonation, with correct temperature and pressure dependence attained [56]. In the

case of detonation, recent work in reactive flow modeling has extended some of the more

empirical equations to include entropy dependence [25]. While the fitting form, known

as CREST, is still empirically based, the inclusion of physically based entropy

dependence allows the model to work outside of the range for which it was fit with good

fidelity [60].

Existing models for reaction are largely formulated for a specific scenario, for

example WSB is for surface deflagration, I&G and CREST are for shock-to-detonation

transition (SDT), and other models like those of Bdzil et al. are for deflagration-to-

detonation transition (DDT) [6]. This means the Holy Grail for deflagration and

detonation modeling is a general, semi-empirical model containing enough of the physics

to reasonably reproduce the behavior of deflagration, detonation, DDT and SDT in both
granular and solid explosives on a large range of temporal and spatial scales, while

running quickly enough on available resources to prove useful. The following pages

describe progress towards these ends, a model entitled DDT1.

 II. METHODS

A. SIMULATION METHODOLOGY

The Uintah Computational Framework 1 (Uintah) was chosen for the

implementation of DDT1 a “high energetic” reaction model. Uintah includes model

types such as constitutive models, reaction models, equations of state and component

models. Component models are such things as implicit continuous-fluid Eulerian (ICE)

[26] or material point method (MPM) [51], in which the basic physics of a system are

solved. ICE is an Eulerian grid-based model on which thermodynamic properties

including pressure, volume and temperature are solved iteratively, MPM is a particle-in-

cell model consisting of Lagrangian points, implemented as a quasi-meshless method.

The GIMP particle-to-grid interpolator is used for its accuracy to performance ratio

[23,32]/. DDT1 requires both MPM materials and ICE materials and as such is

implemented in the MPMICE component. A variety of explosive scenarios have already

been simulated successfully with the MPMICE component [22].

The DDT1 model balances sources and sinks for mass (from one material to

another) and energy (representing exothermic or endothermic reactions). DDT1 is

designed to solve the appropriate rate equations for the reactions and update these sources

and sinks. A parallel task graph ensures that tasks are executed in the correct order to

make necessary data available to each module in a consistent manner and that the

material physics are modeled by the simulation component.

1 http://w w w .uintah.utah.edu
 The plug-and-play style model interface employed by Uintah allows for a high

degree of complexity in problem formulation, while at the same time facilitating fast

prototyping of new simulations. Once a good problem setup is found, activating more

advanced models entails implementing sources/sinks, writing an input specification and

adding the input parameters to the input file. Using a material model already

implemented merely requires having correct input parameters. For example steel, copper

and aluminum already have well validated hypo-elastic behavior and parameterization

available in Uintah [2]. Each validation simulation performed herein went through a

variety of stages, consisting of increased complexity at each iteration step. The following

subsections describe the models used for the final validation experiments.

Of particular importance to modeling are the spatial resolution dependences of the

various fundamental metrics of interest. Because MPMICE is a mixed

Eulerian/Lagrangian code, studies over cell and particle convergence spaces are required.

Quantification of resolution dependences allows assignment of reasonable uncertainty

outside the ranges of model calibration. Resolution studies were performed for all

simulated observables, including detonation velocity, deflagration velocity, CJ pressure

and case expansion velocities.

B. BULK SCALE MODELING

Bulk scale modeling came in two phases, calibration of the reaction models,

followed by validation experiments. During calibration, a consistent set of EOSs and

reaction parameters, as well as a material model were selected for the explosive. The

explosive chosen for all simulations was the HMX based plastic bonded explosive (PBX)
 17

known as PBX 9501, which contains 5 percent plasticized Estane™. These were then

used in validation experiments, with a number of other materials such as aluminum, steel

and copper. Material models for non-reactive materials will be mentioned in name only.

For a complete description of the models used for bulk scale modeling as well as

comprehensive set of citations, see the paper by Peterson and Wight [41].

1. DDT1 FORMULATION

Three EOSs were used for representing the high energetic reactant and product

states. Two of these are JWL equations, the standard

equation of state chosen for SDT simulations by a number of scientific groups [14,46,48].

The JWL EOS takes the relative volume, v, the temperature, T, and specific heat, Cv, as

well as five fitting parameters, A, B, Ri, R 2 and to, and calculates the bulk average

pressure. Numerous fits for product and reactant materials axe available in literature.

Most of which have standardized Ri, R 2 and 0) parameters, making the use of the JWL

EOS efficient when prototyped with a different explosive material. EOS parameters for

detonation products and reactant behavior of PBX 9501 were taken from Vandersall et al.

[54],

A second product equation of state is necessary for representing products from

surface and bulk burning, as they have fundamentally different behavior than detonation

products. The TST EOS, F m{f « !)CrF/(K J was used for its
!>

particularly good representation of species relevant to combustion [53] Parameters used

for product gases are -260.1 Pa m3 for a, 7.955 xlO"4 m3 for b and y is 1.63. Variable V,

T and Cv are the specific volume, temperature and specific heat respectively.
 Mass and energy is either transferred to the burn products or detonation products

depending on the mode of combustion. Surface burning and convective burning products

were represented by the TST EOS and detonation products were represented by the JWL

EOS. Regardless of the reaction mode, the reactants were represented by the JWL

reactant EOS. Bennett presented a model for statistical treatment of cracks in a bulk

volume of viscoelastic material and called it ViscoSCRAM [9]. The JWL EOS was

implemented in the ViscoSCRAM material model. Advantages of this model include the

ability to evolve average cracking without predefined boundaries or advancement of the

state of such boundaries as other crack models do, making it suitable for use in Uintah

where boundaries are not well defined. ViscoSCRAM takes an initial crack size,

maximum crack growth rate, several other crack rate parameters and five Maxwell

elements, each including a modulus and related relaxation time. From these, average

crack size is evolved from a balance between crack coalescence and separation. PBX

9501 calibrated parameters from Bennet et al were used [9]. Average crack size is used

in the threshold criteria for onset of convective burning into cracks, as will be discussed

shortly. A bulk modulus of 11.4 GPa was used as it is an often cited literature value [91].

Two previously validated models for the two limiting modes of combustion were

used in DDT1. Combustion in both surface burning and bulk convective burning regimes

were represented by the WSB reaction model [56]. This model had previously been

implemented in Uintah as a 3D model, named Steady Burn, by including a surface area

calculation based on the direction of density gradient in the cells and the total mass of

reactant in that cell [59]. Surface detection for surface burning and density gradient

require MPM materials, hence the reason MPMICE is used. PBX 9501 parameters can
 19

be found in literature [56,59]. Transition from surface burning, where only the top cell of

the surface is allowed to burn, to convective burning, where the burning front penetrates

into the material, is determined by Eq. (3), a relationship described and fit by Berghout et

al. and proposed by Belyaev et al. [8,10].

m IQ* (3)

An extent of cracking in the cell, w, is calculated by ViscoScram. The critical pressure

for penetration of combustion, pc, is then calculated. When the pressure in a cell exceeds

the critical pressure, pc, bulk burning occurs. In addition to this requirement, the gas in

the cell must be above the melting and thermal runaway temperature for the explosive,

550 K in the case of PBX 9501 [27]. This allows burning in damaged material (i.e.

cracked or porous) ahead of the deflagration wave without any sub-grid scale models for

hot spots or shear heating. Good agreement has been obtained with a variety of

experiments that exhibit convective burning. This threshold is applicable in cook-off

scenarios, where the material is heated to its decomposition point over large areas of the

bulk.

Detonation is carried out by a modified version of the JWL++ model that was

originally formulated by Souers et al. [46]. Model fitting simplicity is attained by using

the first-order, single-term rate model, seen in Equation (4), as only two parameters need

to be fit.

— -exa-Fjxi®* (4 )
a
The pressure exponent was chosen to be 1.2 and the rate coefficient 2.33 jxPa“1,2s-1. As

described elsewhere, these parameters control the size effect curvature and infinite radius

detonation velocity, respectively [45,46,48]. Two differences exist between the JWL++

implementation by Souers et al and DDT1. First, DDT1 uses a JWL EOS for reactants

instead of the Murnaghan EOS. The decision to use the JWL equation of state was made

as a consequence of the zero experienced by the Murnaghan EOS at relative volume

equal to 1.0 and subsequent “negative pressure” during expansion beyond initial state—a

common occurrence for viscoelastic materials undergoing large relaxation. Negative

pressures cause exceptions to be thrown in Uintah. As mentioned, parameters from

Vandersall et al were used as they had been found to give good detonation and CJ

behavior with Ignition and Growth [54]. Second, instead of additive pressure, the built in

iterative pressure solve in ICE is used to correct for the simple Dalton's law assumption

in its original formulation.

A transition mechanism in the form of a pressure threshold acts as the link

between burning and detonating. The models are mutually exclusive, only burning or

detonating is allowed in any given cell at a time. Furthermore, burning is prevented in

cells adjacent to detonation, as this sort of burning was found to accelerate the shock

wave non-physically. Once the pressure threshold is exceeded, the detonation begins.

Equilibrium cell pressure has mixed contributions from stresses of all MPM materials and

the cell centered pressures for each ICE material. However, the primary functionality of

ViscoSCRAM is turned off in a cell undergoing detonation to minimize computation,

leaving stress to be simply calculated from the reactant JWL equation of state. For PBX

9501, 5.3 GPa was chosen as the pressure threshold to match Pop-plot data.

The deflagration parameters were chosen to match the strand burner tests done by

a number of experimenters [1,56]. This required validation against both pressure and

temperature dependence, as well as a thorough assessment of errors. Detonation

parameters were chosen to match the size-effect curve [47]. The detonation velocity is

known to decrease in small explosive samples, due to reduced inertial effects, causing

larger transverse motion. This effect is also seen in curved explosive devices and hence

the need to calibrate against. Schematics of these experiments can be seen in Figure 6.

2. VALIDATION EXPERIMENTS

Three validation tests for the models general performance were chosen, including

the confined cylinder test [29,42], the modified Steven test [30] and an annular confined

slow cook-off test [20]. Schematics of these experiments can be seen in Figure 7. The

first is to test the detonation properties, including reaction zone length and product

expansion behavior by comparing the velocity of the expanding case, post-detonation.

The second is for low velocity impact where a detonation transition occurred on

timescales longer than a normal SDT or DDT and tests both the reaction pressure

threshold and the deflagration behavior. The final test is of reaction in a heated sample

that eventually undergoes a transition to detonation. Models used to represent the non­

reactive materials in these simulations are discussed below. Generally, the best available

models available in Uintah were chosen to reduce uncertainty due to reactive material

interactions with non-reactive materials.

 22

Oxygen-free, high conductivity copper was used as the encasing material in the

Cylinder tests. Since the velocity of the copper is the data of interest in these simulations,

accurate representation of the material is paramount. A compressible Neo-Hookean

stress relationship was used, with standard bulk and shear moduli. A yield stress of 70

MPa and a hardening modulus of 4.38 p.Pa were used along with a thermal conductivity

of 400 W/tnK and a specific heat of 386 J/kgK.

During Pop-plot simulations, the impactor and cover plate was made of

Aluminum 6061-T6, and was the only non-reactant material type of relevance in the

simulation. Standard shear and bulk moduli were used along with a Mie-Griineisen EOS

with common parameters. A shear modulus model developed by Nadal-LePoac (NP)

was used. Melting was modeled with the Steinberg-Cochran-Guinan (SCG) model. A

Hancock-MacKenzie damage model in conjunction with a Gurson yield condition

allowed plastic flow of the material post failure.

The final material used in simulating the validation experiments was steel. A

hypoelastic-plastic constitutive model with a Mie-Griineisen EOS was used with common

parameters. A John son-Cook plasticity model was used in conjunction with a Johnson-

Cook damage model, and a Gurson yield condition with the same parameters as those for

copper. The specific heat model described by Lederman et al was used. A full

description of the steel, copper and aluminum material representations as well as citations

for material parameters with assessment of accuracy and error can be found in the works

of Banerjee [2]. Finally, a friction model developed for MPM was used for interaction

between materials, generally with a frictional coefficient of 0.3.

 23

C. MESOSCALE MODELING

Mesoscale simulations of the explosives have become desirable while model

development on DDT1 continues. Specifically, it will be necessary to validate bulk-scale

models against finely resolved simulations, as experimental data is difficult to obtain on

the length scales of interest. As such, a model has been implemented in Uintah and

validated against experiments for granular compaction. The HMX material was

represented by the SCG viscoelasticity model with parameters from literature [15].

Melting behavior and specific heat behavior was modeled using models of Menikoff [39].

Validation simulations were based on rise time measurements from Sheffield [43], using

randomly generated granular beds with the appropriate grain size distribution [4,18], and

single crystal measurements [19]. Schematics of these experiments can be seen in Figure

8. Some of the experimental cases from Sheffield indicated reaction of the material, and

both the WSB model and a Prout-Tompkins model [49] have been applied to attempt to

elucidate the process of ignition and reaction in granular beds that have been shocked.

The models were then applied to impact scenarios with varying initial granular

bed densities from 42 to 77 percent theoretical max density (TMD). Wave profiles and

temperature profiles were averaged transverse to the impact. Results were compared

qualitatively with the works of Barua [5]. Randomly generated spheres from measured

particle size distributions where used [18].

 24

III. RESULTS

A. BULK SCALE MODELS

1. STRAND BURNER TEST

Surface regression rate normal to the gas/solid interface is used as the primary

metric for validation of combustion in both the convective burning and surface burning

regimes. Surface regression rates were found to generally agree in value and trend for

pressures greater than 1 MPa and less than 70 MPa. As seen in Figure 9, outside the 2.3

to 9.2 MPa range, the simulated regression rate was found to deviate by as much as 2

times, though this large a magnitude difference is only seen at very low pressures. At

large pressures, simulations overestimate the burn rate by approximately 10%. Simulated

burn rate dependence on bulk solid temperature, seen in Figure 10, is overestimated for

low and high temperatures. Overestimated rates are especially pronounced at high

pressures.

Convergence results for the burn rate with varied cell resolution can be seen in

Figure 11. A representative mid-range simulation was used for convergence, that of the

6.21 MPa pressure and 298 K bulk temperature. The bum rate converges at higher

zonings per millimeter. As can be seen in the figure, the convergence is fast for

resolutions higher than 1 zone/mm, though the converged value is about 7% larger than

the averaged experimental value of 1.089±0.077 cm/s.

Relaxation to steady burning state is a function of the cell size. Figure 11 shows

time to steady state as a function of resolution. Particle density was varied from 2 cubed

to 6 cubed per cell and had negligible effect on the burn rate. Because the Steady Burn

implementation only uses cell centered values for computation of the actual burn rate, no
 25

paxticle density dependence was expected. At 2, 3, 4 and 6 cubed particles per cell, the

burn rates differed by a maximum of 0.02% over a factor of 27 times higher particle

resolution.

A weighted average of the uncertainties in Figure 10 gives a value of 6.04%. At

low bulk temperatures reasonable error is seen, with reasonable error being quantified as

less than 10%. Errors calculated over the full pressure range at 273, 298 and 423 K were

computed with a weighted average of 4.42% error. These results indicate that

simulations performed with bulk temperature near room temperature should give less

than 7% uncertainty during burning.

2. POP-PLOT TEST

Figure 12 shows the Pop-plot for simulations and experiments. Though the

simulations were run with 1.832 g/cm3 density, the Pop trend is found to lie closer to the

1.844 g/cm3 experiments from LASL in magnitude [42]. Of particular note, is the slope

of the trend, which is in between the two density trends cited for experiments. Detonation

characteristics were determined from the Pop-plot simulations.

3. RATE STICK TEST

Parameters for Equation (4) were found that match both detonation velocity and

detonation pressure at the resolution used for calibration with values of 1.2 for b and 2.33

HPa"1,2s-1 for G. The detonation velocity at this resolution was found to be 8843 m/s and

the detonation pressure was found to be 37.2 GPa. Resolution effects were explored for

the same resolutions studied for the Strand Burner simulations. Particle resolution
 26

dependence was studied at 4 zones/mm cell resolution, as this was the calibration

resolution. Results are presented in Figure 13. Detonation pressure error was found to

increased with greater particle resolution, relative to the 37.2 GPa at 8 particles per cell.

However this effect is small, with the error decreasing by only a factor of two over 27

times higher particle density. Detonation velocity error, however, increased with higher

particle resolution relative to the 8.870 mm/jus cited in literature. In fact, increasing the

density of particles by 27 times increases the error from about 0.04 mm/|us to as high as

0.221 mm/|iis. The relative error in all cases studied for both velocity and pressure were

less than 6%. Cell resolution has a considerably more noticeable effect on detonation

pressure and velocity as demonstrated in Figure 14. Convergence in detonation velocity

was found to be strong, while convergence of detonation pressure less so. The values are

converged to within 5% relative simulation error at resolutions lower than the calibration

resolution 4 zone/mm but greater than 0.5 zones/mm. Detonation velocities quickly

diverge at coarser zoning. Chapman-Jouguet pressure for the explosions was found to

follow a less favorable trend, with unexpected behavior at low zoning. At low resolution,

the pressures and velocities were underestimated, with normal convergence behavior

found at finer zoning.

Simulated detonation velocity versus inverse radius can be seen in Fig. 15

extending to infinite radius detonation velocity already discussed. The general behavior

of explosives has been found to follow: D(f) ** ^ where A and rc are

fit parameters. A fit to the simulation data yields 8.843 mm/fxs for D(r), 0.028

mm±0.009mm for A and 0.29 mm±0.19 mm for rc. Extrapolating to intersection with the

inverse radius axis gives a failure diameter (df) of 0.70 mm. This is consistent with the
 27

experimental value cited in LASL Explosive Property Data, df smaller than 1.52 mm,

which is o f little certainty, as they never achieved failure with PBX 9501 charges [42].

Experimental fit parameters are D(oo) equal to 8.802 mm/us, A equal to 0.019 mm±0.001

mm and rc equal to 0.48 mm±0.02 mm and lie on the edge of uncertainty of the

simulation fit parameters. Error between experimental and simulated had a standard

deviation of 0,063 mm/|AS, which is equivalent to about 0.7% total velocity.

4. CYLINDER TEST

Case expansion velocity as a function of case expansion distance from initial

radial position is the primary metric. Measurements were taken at least 9 times the

diameter down the axis of the tube from the initiation point, as suggested by Souers et al

[47]. Case expansion velocity at 2 zones/mm resolution was used as a benchmark and a

screenshot of the test can be seen in Fig. 16. This simulation consisted of 5 .3 million grid

cells and 12 million particles. During simulation the CJ pressure at the front reached

37.12 GPa, in good agreement with detonation pressure presented in the previous section.

Comparison of simulated data and an experimental data set from Gibbs et al are seen in

Figure 17 [42]. Standard deviation between experimental and simulated velocity profiles

was between 6.3 and 7.8%. The detonation velocity varied by only about 0.2% and the

detonation pressure varied by about only 1.3%. Case expansion velocity varied by a

maximum of 3.7% over the range of particle resolutions studied.

 5. STEVEN TEST

In simulation, pressure in the vessel never exceeds 5.3 GPa indicating detonation

was not achieved, in good agreement with analysis of experiments where explosive

energy releases are much lower than fully formed detonation [30], Experiments show a

threshold for large, 1-inch thick targets of approximately 72-75 m/s with cracking

occurring at lower velocities, and target consumption at higher velocities than the

threshold. A stress threshold of approximately 250 MPa follows from 75 m/s

experimental case for rapid reaction, indicating a lower threshold to dissipation of energy.

Figure 18 shows simulated versus experimental go/no-go results. Good agreement was

found between DDT1 and experiments, indicating decent burn initiation behavior.

Pinducer traces of the experiments qualitatively match simulated pressure profiles at the

same point in the explosive as can be seen in Figure 19. This is especially true with

regards to timescales of material response, but stress magnitudes differ by as much as

three times. Inconsistencies have been attributed to MPMICE's failure to handle negative

pressures. Figure 20 shows reaction beginning in the 75 m/s case.

6. SLOW COOK-OFF TEST

A five-millimeter thick annularly confined disk of PBX 9501 heated to 573 K was

simulated. The experimental setup can be seen in Figure 8. Of particular interest is the

existence of detonation, as well as the time to detonation. In the experiments [20], one

case was thought to have detonated, due to the luminosity measured. Of interest was the

long timescale of reaction prior to detonation. It is estimated from the frames taken in the

experiment that the explosive underwent detonation somewhere between 15 and 20

 29

microseconds. A simulation of the same scenario transitioned to detonation in roughly 25

microseconds, which shows very favorable results with compared with experiments. A

frame o f the detonated explosive can be seen in Figure 21. Also, the material damage,

represented as cracking in simulation, looks similar to that in experiments as evidenced

by Figure 22.

B. MESOSCALE MODELS

1. SINGLE CRYSTAL EXPERIMENT

Comparison of single crystal shock experiments with simulations can be seen in

Figure 23. The magnitudes can be seen to be similar, however, due to the fact that an

interface was not simulated, no elastic precursor is seen at the points of measurement in

experiment. These results can be seen to be generally within about 10% of the value.

2. GRANULAR HMX STRESS GAUGE EXPERIMENTS

In granular bed experiments of large diameter HMX crystals, generally good

agreement was found between models and experiments. Figure 24 how stress propagates

through the bed as well as how the temperature is localized in boundaries and in plastic

flow regions. Figures 25 and 26 shows the comparison of stress and velocity profiles

respectively. Front gauge measurements are in very good agreement, while back gauge

measurements differ in event initiation. An elastic precursor wave appears to traverse the

bed too quickly and prematurely cause stress to be felt at the back boundary.
 3. VARYING DENSITY GRANULAR BEDS

Varying the initial density of the explosive was seen to affect both compaction

rate and average temperature. Temperature minimum and maximums were similar in

each case. Mean temperature through the compaction zone was found to increase with

porosity. The standard deviation highlights this trend, as can be seen in Figure 27.
 31

IV. DISCUSSION

A. BULK SCALE MODELS

Due to overestimation in bum rates at high temperatures, slow cook-off scenarios

will be accelerated. In room temperature scenarios, such as those in which DDT

experiments are performed, the agreement in trend is decent over a large pressure range

[58]. The agreement is especially good over the range of pressures that surface burning

transitions to convective burning in damaged materials which is imperative for the

convective burning, crack-size switching criteria. At low zoning per millimeter the trend

of increased error in the burn rate could cause a DDT timescales to be skewed due to

overestimated burn rate during ignition and subsequent move towards stabilization. An

effect that may require the model pressure threshold for transition to detonation to be

larger than those experimentally determined [44]. However, as long as the resolution is

close to convergence the error is dominated by the temperature dependence.

Run distance to detonation is an important metric of shock sensitivity that is

generally studied using a flyer plate test [42]. Buildup to detonation is due largely to

nucleation and growth of hotspots, as well as other dissipative mechanisms such as

frictional heating between cracks and resultant bulk decomposition due to expansion of

hot product gasses through cracks; effectively increasing burning surface area and in turn

the rate of reaction. Support and strengthening of the lead front results, eventually

providing enough available energy for rapid transition to detonation. A pressure

threshold of 5.3 GPa was used for transition from deflagration to detonation in

simulations, a value that roughly represents the amount of work necessary for rapid

reaction in the bulk explosive. The results of the Pop-plot are favorable, however, the
 32

slope of line is incorrect indicating the density dependence of the model is incorrect.

Detonation characteristics where also studied using the flyer-plate tests. The converged

CJ pressure is overestimated; however this has already been identified by Menikoff as a

consequence of the EOS fits [37]. Particle resolution dependences of the pressure and

velocity have opposite behaviors. Therefore, the particle resolution should be limited to

between 2 cubed and 4 cubed particles per cell for the reactant. Simulations run must be

at least 4 zone/mm resolution for accurate detonation.

Size effect curves are indicative of explosive performance as they give an idea of

the reaction zone length. Larger reaction zones cause failure on larger length scales (of

the order of millimeters to centimeters). On length scales slightly larger than failure, the

detonation velocity is greatly reduced due to curvature of the reaction front, essentially;

the explosive violence is dampened due to inertial effects in the case of unconfined

explosives. The size effect was well represented by the parameters chosen for Equation

(4). The difference in infinite radius fit parameters, D(o°), accounts for much of the

difference in lit parameters.

The first of the validation tests, the cylinder test, gave good agreement, with a few

exceptions. O f note is the overestimation of case expansion at low expansion volumes

(early times), potentially due to the over estimation in CJ pressure. This is consistent with

the overestimation of CJ pressure due to a fitting form that is too stiff for PBX 9501 [37].

The agreement increases with radial distance. Overestimation of explosive violence

should be expected in packed arrays of explosives and other sympathetic scenarios.

Slow cook-off simulations proved to be qualitatively correct. The favorable

comparison of cracking behavior is encouraging, as is the fact that detonation was

achieved for the experimental case that was suspected to undergo the transition [20].

Simulations were only performed on the 5-mm, copper confined, thick-disk experiment,

and should not be considered conclusive. Differences should be studied with thick and

thin confinements, as well as thick and thin disks in order to fully quantify slow cook-off

behavior.

The Steven test is perhaps the most complicated experiment designed for

explosive model validation [30]. Similarly, in simulation, this is the most expensive test,

consisting of 66.5 million cells and 15.6 million particles. A lightly confined disk of

PBX 9501 is impacted with a round nosed projectile and stress histories are measured.

From this test, a velocity threshold is determined for go/no-go behavior where “go”

implies rapid, sustained reaction. Go/no-go is a basic metric for explosive impact

assigned based on reaction of the sample. Sometimes another set of terms: nonviolent,

semi-violent and violent, are used to describe the test behavior. Cracking and damage to

the material are exhibited in all velocity impacts and are not used as the go/no-go criteria.

Instead, consumption of large amounts of target material along with melting and

scorching are used to assign the go/no-go label. Simulations of the go/no-go threshold

was in good agreement within a 10 m/s window, and the stress measurements prior to

ignition were shown to be at least qualitatively correct. This indicates that a good

resolution was chosen and that the reactant material model adequately represents damage.

Furthermore, the fact that the device did not undergo detonation helps affirm that the

behavior of our burn model and the transition to detonation pressure are reasonable.

Of largest uncertainty in the model is the pressure threshold chosen to transition

from fast deflagration to detonation. Thermodynamically, the activation of ITMX

 34

reaction requires average energy in the range of 140 to 165 kJ/mol [12]. Bulk reaction

should occur when the entire material within a given volume has exceeded this energy,

which will result in fast reaction and large energy buildup. The pressure threshold of 5.3

GPa in this model was chosen for two reasons. First, the threshold was chosen so that the

351 m/s aluminum impact experiment gave a reasonable run distance to detonation.

Overestimated burn rate likely increases the threshold pressure above what it might be in

reality. Second, a 2003 paper by Esposito et al shows an increase in the pressure

dependence (e,g, Vielle’s Law and JWL++) of HMX burn rate from 0.924 to 1.27 at

about 5 GPa. WSB has a pressure dependence of approximately 0.9 at low pressures and

the pressure dependence of the detonation model calibrated herein show reasonable size

effect at a pressure dependence of 1.2, indicating that there is good agreement with this

experimental data.

A simple mathematical analysis of the energy available under compression to 5.3

GPa leads to further understanding. Using transition state theory and assuming reversible

work a value for the energy imparted can be calculated. Using a simple expression

P=IC(l/v - v)/2, where v is the relative volume, the bulk modulus, K, is 11.4 GPa and

FIMX has an approximate molar volume of 6200 mols/m , one comes to an average

energy of compression of 138.9 kJ/mol. Surprisingly this value is close to the

experimental activation energies. Using an upper bound of experimental bulk moduli for

HMX reported in literature of 15.7 GPa the same analysis leads to a slightly lower value

of 119.4 kJ/mol available energy [33]. Since the bulk modulus of PBX 9501 is lower

than HMX due to the plasticized binder, the higher energy result first discussed may be

more reasonable in light of the energy uptake during plastic flow. As a check we apply
 35

the same analysis with the shock EOS. Using the JWL equation of state for reactants,

which fits the experimental data up to relative volume of 0.8 fairly well, and the afore­

mentioned molar volume, the available energy is much lower, around 45.2 kJ/mol.

Some drawbacks and uncertainties are associated with using DDT1. Firstly, the

calibration of JWL++ rate parameters are required after a factor of 8 coarser zoning, as

the reaction zone becomes over-represented and the errors in detonation pressure and

velocity are greater than 5%, which seems to be the reasonable value for simulations.

Souers et al has already covered this issue in several of their papers [46,48]. The

recommended resolution for correct detonation is 2 times the converged resolution, or 0.5

zones/mm for PBX 9501. Secondly, a constant value for a pressure threshold is subject

to much uncertainty, due in part to the fact that this initiation pressure is dependent on

explosive density [44],

A third drawback comes from the WSB model. Few explosives parameters are

available in literature. Such values as chemical heat release and the specific heat of both

gas and solid, and condensed phase activation energy have been identified as the sensitive

parameters of the model and thus need to be known to high certainty from experiments

[56]. In addition, the time to steady state burning likely has a large effect on transition to

detonation. The initial burn rate instability is due to pressure oscillations in the domain.

These are inherent to the ignition means and the boundary conditions.

Along a similar note, the final drawback is the limited parameters in literature for

the ViscoSCRAM model cracking behavior. Recent work in some LX explosives and

RX explosives (two PBX formulations from different national laboratories) could allow

the parameterization of the mechanical model for of explosives [57], but to the author’s
 36

knowledge no data regarding propagation of surface flames into cracks is available for

explosives other than PBX 9501 [56]. Fortunately, flame stand-off and crack penetration

are probably much more similar between explosives than burning parameters, and thus

the models should be applicable within a quantitative sense, for other explosives.

However, lack of complete sets of ID, 2D and 3D experiments for many explosives other

than PBX 9501 make validating the model for other explosives difficult.

B. MESOSCALE MODELS

The use of the SCG model for the HMX is suspect, as it was originally designed

to be a material model for metals. The oscillations seen in the flow stress level are likely

due to this fact. However, the parameters seem to be give reasonable behavior, especially

when put into the granular simulation, as was evidenced by the agreement in Figures 25

and 26. Of largest suspect in these simulations is the early arrival of the wave at the back

boundary. Two things contribute to this simulation trace. The first is that the stress

traces were taken in the HMX grains instead of the receiving material. This

preferentially weights any precursor waves that might have averaged to a lower value

when considering the actual surface area of HMX that is contacting the receiving

material. Secondly, no cut-off distance was used in the frictional contact algorithm,

which could increase the elastic wave’s speed through the bed as nearby grains “feel” the

stresses more quickly [3].

Temperature comparisons of the model with other modeling efforts showed

similar averages and maximums [5]. Additionally, all features that are expected in

granular compaction can be seen in the temperature field demonstrated in Figure 24.
These include frictional heating at contact surfaces, heating in the plastic flow region, as

well as in fracture paths. Assuming correct behavior, it then becomes interesting that the

distribution of temperatures is wider in the low-density case. This can be understood to

be due to the decreased mass to shock energy ratio. While there are fewer contact points

in the lower packing, once compaction yields to flow, there is a smaller amount of overall

mass in which the energy is localized.

This supports the general observation that shock initiation pressure decreases with

increased porosity as evidenced in a compilation of experimental data [44]. Energy

localization, along with the slower compaction wave likely contributes to the observation

that run-distance to detonation in DDT of granular beds decreases with increased

porosity. Further study is needed in the area to apply trends seen on the mesoscale that

may be applied as sub-grid scale models in the bulk scale.

 38

V, CONCLUSIONS

While the goal of macroscale simulations of hazard scenarios has not yet been

achieved, great strides have been made. A generalized engineering model capable of

deflagration and detonation, and the transition from one to the other in energetic materials

at a variety of length scales has been created, and validated against a number of well-

posed experiments. These include the cylinder test, the Steven test and the annularly

confined slow cook-off test. In addition, models have been implemented that allow

simulation of mesoscale simulation scenarios with high fidelity. This creates the

potential to validate via simulation macroscale models of experimentally intractable

problems posed on the micrometer length scale. However, the road to predictive

simulation is long. In order to move to larger length scales, sub-grid scale models based

on multiscale modeling results will need to be incorporated to capture enough of the

physics in length scales associated with accident scenarios. If the current work is carried

forward, a few key steps must be taken on the road to predictive simulation.

The first of those steps is the implementation of a reaction model in the mesoscale

simulations. The WSB model would likely suffice, and could easily be compared with

experimental reactive granular results. The next step would be the inclusion of plastic

binder in mesoscale simulations, as well as inclusion of interface debonding models.

These would allow simulation of PBXs over a range of length scales. Heterogeneous

repeatable scenarios such as a box full of explosive rocket motors (modeled as cylinders)

must be modeled via homogenous mixture models with sub-grid scale behaviors inspired

by results from resolved mesoscale simulations. Sub-grid scale models will likely need to
incorporate surface area effects, permeability effects, and damage effects [40]. Only then

can real predictive simulations of accident scenarios be simulated. Finally, it becomes

necessary to actually extend the model to work for other explosives for it to truly achieve

the goal of being a general engineering model.

 1

40

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Conf. and 32nd Int. P\ rotechnics Seminar, 2005.

13. Chapmar, D.L. "On :he rate of explosions in gases." Philosophical Magazine 47
(1899): 90-10 .

14. Chidestf , C.M. Tarver and S.K. "On the Violence of High Explosive Reactions."
Journal o f P n ssnre Vessel Technology (ASME) 127 (2005): 39-48.

15. Cot ley, P.A., Benson, D.J., and Howe, P.M. "Microstructural Effects in Shock
Initial'->n." llth ln t. Detonation Symposium. Snowmass, Colorado: 11th Int. Detonation
Symposium, 1998. 1-12.

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1JRCL-ID-119262 Rv 3, Livermore: Lawrence Livermore National Laboratory, 1996.

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profiles in cyclotetramethylene tetranitramie crystals." J. Appl. Phys. 96, no. 1 (2004):
374-379.

18. Dick, J.J. "Measurement of the Shock Intiiation Sensitivity of Low Density HMX."
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19. Dick, J.J., Martinez, A.R. and Hixson, R.S. "Plane Impact Response of PBX 9501
below 2 GPa." 11th Int. Symp. On Detonation. Snowmass, CO, USA: 11th Int. Symp. On
Detonation, 1998. 317-324.

20. Dickson, P.M., Asay, B.W., Henson, B.F. and Smilowitz, L.B. "Thermal cook-off
response o f confined PBX 9501." Proc. R. Soc. Lond. A 460 (2004): 3447-3455.

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simulating explosions of energetic devices." Comput Struct. 85 (2007): 660-674.

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method." Comp, Model. Eng. Sci. 19, no. 3 (2007): 223-232.

24. Gustavsen, R.L., Sheffield, S.A., Alcon, R.R., and Hill, L.G. "Shock Initiation of
New and Aged PBX 9501." 12th Int. Sympos. Detonation. San Diego, California: 12th
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42-43,
 42

25. Handley, C.A. "THE CREST REACTIVE BURN MODEL." 13th Int. Detonation
Symp. Norfolk: Proceedings of 13th Detonation Symposium, 2006. 867-870.

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27. Henderson, B.F., Smilowitz, L., Asay, B.W., Sandstrom, M.M. and Romero, J J. "An
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Carolina: JANNAF, 2005.

29. Hill, L.G., and Catanach, R.A. W-76 P B X 9501 Cylinder Tests. LA-13442-MS, Los
Alamos, New Mexico: Los Alamos National Laboratory, 1998, 1-34.

30. Idar, D.J., Lucht, R.A., Straight, J.W., Scammon, R.J., Browning, R.V., Middleditch,
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33. Li, M., Tan, W.J., Kang, B., Xu, R.J., and Tang, W. "The Elastic Modulus of beta-
HMX Crystals Determined by Nanoindentation." Propel Explos. Pyrot. 35 (2010): 379-
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36. Menikoff, R. and Shaw, M.S. "Reactive Burn Models and Ignition & Growth
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Paris, France, 2010. 1-5.

37. Menikoff, R. Comparison o f Constitutive Models fo r PBX 9501. LA-UR-06-2355,

Las Alamos, New Mexico: Las Alamos National Laboratory, 2006.
 43

38. Menikoff, R. Detonation Waves in P B X 9501. LA-UR-06-0166, Las Alamos: Las

Alamos National Laboratory. 2006.

39. Menikoff, R., and Sewell, T.D. Constituent Properties o f HMX Needed fo r Meso-
Scale Simulations. LA-UR-00-3804-rev, Las Alamos, New Mexico: Las Alamos
National Laboratory, 2001, 1-37.

40. Parker, G.R., and Rae, P.J. Mechanical and Thermal Damage. Vol. 5, in Non-Shock
Initiation o f Explosives, by B.W. Asay, 293-393. Berlin: Springer-Verlag, 2010.

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deflagration and detonation of high explosives." Combustion and Flame, 2012: in Press.

42. Popolato, T.R., and Gibbs, A. LASL Explosive Property Data. Berkeley: University of
California Press, 1980.

43. Sheffield, S.A., Gustavsen, R.L. and Alcon, R.R. "Shock Initiation Studios of Low
Density HMX Using Electromagnetic Particle Velocity and PVDF Stress Gauges." 10th
Int. Detonation Symp. Boston, Massachusetts: 10th Int. Detonation Symp., 1993. 1-8.

44. Souers, P.C., and Vitello, P. "Initiation Pressure Thresholds from Three Sources."
Propell. Explos. Pyrot. 32, no. 4 (2007): 288-295.

45. Souers, P.C., Anderson, S., McGuire, E., Murphy, M.J., Vitello, P. "Reactive Flow
and the Size Effect." Propel. Explos. Pyrot. 26, no. 1 (2001): 26-32.

46. Souers, P.C., Anderson, S., Mercer, J., McGuire, E., and Vitello, P. Propell. Explos.
Pryot. 25 (2000): 54-58.

47. Souers, P.C., Forbes, J.W., Fried, L.E., Howard, W.H., Anderson, S., Dawson, S.
"Detonation Energies from the Cylinder Test and CHEETAH V3.0." Propell Explos.
Pyrot. 26 (2001): 180-190.

48. Souers, P.C., Garza, R., and Vitello, P. "Ignition & Growth and JWL++ Detonation
Models in Coarse Zones." Propell Explos. Pyro. 27 (2002): 62-71.

49. Springer, H.K., Glascoe, E.A., Reaugh, J.E., Kercher, J.R., and Maienschein, J.L.
"Mesoscale Modeling of Deflagration-Induced Deconsolidation in Polymer-Bonded
Explosives." 17th APS SCCM Conference. Chicago, Illinois: APS, 2011. 1-5.

50. Stewart, D.S., and Bdzil, J.B. "The shock dynamics of stable multidimensional
detonation." Combust, and Flame 72 (1988): 311-323.
 44

51. Sulsky, D., Zhou, S.-Jian9and Schreyer, H.L. "Application of a particle-in-cell

method to solid mechanics." Computer Physics Communications 87, no. 1-2 (1995): 236-
252.

52. Tarver, E.L. Lee and C.M. "Phenomenological model of shock initiation in
heterogeneous explosives." Phys. Fluids 23 (1980): 2362-2372.

53. Twu, C.H., Tassone, V., Sim, W.D. and Watanasiri, S. "Advanced equation of state
method for modeling TEG-water for glycol gas dehydration." Fluid Phase Equilibr. 228-
229 (2005): 213-221.

54. Vandersall, K.S., Tarver, C.M., Garcia, F., and Chidester, S.K. "On the low pressure
shock initiation of octahydro-1,3,5,7-tegranitro-1,3,5,7-tetrazocine based plastic bonded
explosives." J. Appl. Phys. 107, no. 094906 (2010).

55. von Neumann, J. Theory o f detonaiton waves. Progress Report to the National
Defense Research Committee Div. B. OSRD-549, Vol. 6, in John von Neumann:
Collected Works, 1903-1957, by A.H, Taub, New York: Pergamon Press, 1963.

56. Ward, M.J., Son, S.F., and Brewster, M.Q. "Steady Deflagration of HMX With
Simple Kinetics: A Gas Phase Chain Reaction Model." Combustion and Flame 114
(1998): 556-568.

57. Weese, R.K., Burnham, A.K., Turner, H.C., and Tran, T. "Physical Characterization
of RX-55-AE-5A formulations of 97.5% 2,6-diamino-3,5-dinitropyrazine-l-oxide (LLM
105) and 2.5% Viton A." JOWOG. Reading, United Kingdom, 2005. 1-17.

58. Wiegand, D.A. "The influence of confinement on the mechanical properties of

energetic materials." Edited by M.D., Chabildas, L.C., and Hixson, R.S. Furnish. Shock
Compression o f Condensed Matter (APS), 1999: 675-678.

59. Wight, C.A., and Eddings, E.G. "SCIENCE-BASED SIMULATION TOOLS FOR
HAZARD ASSESSMENT AND MITIGATION." Advancements in Energetic Materials
and Chemical Propulsion 114 (2008): 921-937.

60. Witworth, N. Mathematical and Numerical Modelling o f Shock Initiation in

Heterogeneous Solid Explosives. PhD Thesis, ENGINEERING SYSTEMS
DEPARTMENT, Cranfield: CRANFIELD UNIVERSITY DEFENCE COLLEGE OF
MANAGEMENT AND TECHNOLOGY, 2008.

61. Zel'dovich, Ya.B. "On the theory of deflagration and detonations of gaseous system."
Zh. Eksp. Teor. Fiz. 10 (1940): 542-568.
 45

APPENDIX A. FIGURES

Figure 1. A temperature profile through the reaction zone in deflagration of a solid

explosive is depicted. Between the initial temperature, To, and the melt temperature, Tm,

is an exponential temperature profile. In the melt (also called “foam” zone) the

temperature increases slightly to the surface temperature, Ts. Beyond this exists a zone of

endothermic reaction where the N-N bond cleavage occurs and reactive radicals are

formed [28]. Exothermic reaction increases, and near the luminous flame, which begins

roughly at the stand-off distance, Xg, the reaction tends to completion.

 RDX
PETN

T etryl

OpN> N+
N 0
II
N-
\ r \ /'
N+— N N---N+

/ \

TATB HMX

Figure 2. Chemical structures of common high explosives are depicted. The common

motif of fuel and oxidizer built into the same molecule can be seen in the high oxygen to

carbon ratios.
 47

A.
C4N80 8H8 --------- ^ 4(CH2N N 02)

il u

4HONO + 4HCN CH20 + N20

B.
c h 2o + no2 HCO + HONO

n 2o +h _ -£*•- N2 + OH

HONO ----- ■>- NO + OH

C.
H C N --------- — --------- — HNC

HNC + O _ — --------------- ^ NCO + H

NO + N ---------------------- — ► N2 + O

NO + NH ----------------- — ► n + OH

Figure 3. Commonly cited main decomposition steps for HMX are depicted [11,28]. A.

Solid phase reactions. B. Endothermic gas phase reactions. C. Exothermic gas phase

reactions. The rate-limiting step is thought to be the isomerization of HCN to HNC [34].
 48

V
Figure 4. A representation in the pressure-volume plane of the equilibrium state of

reaction in both the deflagration and detonation regimes is depicted. The lower and

upper curves represent the locus of states for the Hugoniots of the reactants and products

respectively. The line tangent to the each product curve is known as the upper Rayleigh

line and represents the equilibrium state for reaction. The CJ point and the VN point are

both marked 0 11 the Rayleigh line. The zones denoted in numerals are: I) strong

detonation, II) weak detonation, III) forbidden zone, IV) weak deflagration, and V) strong

deflagration. Of particular note is the forbidden zone, which has a nonphysical solution to

the entropy constraint.

 M ,
Wo
Vo v.
Po P,
To T,

Figure 5. A diagram showing a shock wave from the material frame of reference. The

variables M, v, P and T are the mass, specific volume, pressure and temperature of the

material in the given state. The 0 and 1 denote material states upstream and downstream

of the shock wave. The shock wave is shown with velocity Us.
 j-«--------------------------------------45 or 90 mm ----------------------------------- - p - 10 mm Impactor ^

W/////////////M Gas N <l>

1
■«- 5 mm Cover Plate

N N
Gas
Gas
i
S | S
R

J1 S
S

■a ..................................... ............ 10xR -------------------------------------------- ►

Figure 6. Schematics of the three simulation setups run in code. The top shows the strand

burner simulation setup. In the middle is a ID simulation of an explosive cylinder either

45 or 90 mm in length. On top a 5 mm thick cover plate provides inertial confinement

(experiments also have a 5 mm bottom cover plate that was not included in the

simulations). A 10 mm aluminum impactor contacts the cover plate at the beginning of

the simulation with ail initial velocity of interest. The bottom simulation is used for the

rate stick test, and is the same as the cylinder test minus the confinement. ‘S’ denotes a

symmetry boundary and ‘N 5denotes a Neumann boundary.

 51

-135 inra-
N

_25.4 mm_ 5 mm Cu
HMX Confinement

Figure 7. Validation experiments schematics are depicted. The top simulation setup is

that for the Cylinder test, where a copper confinement sits around a cylinder with a 1-inch

radius. The middle shows the Steven test with the steel impactor. The third shows the

setup for the annularly confined slow cook-off test. ‘S’ denotes a symmetry boundary and

‘N* denotes a Neumann boundary.

 52
j

Gas

Kel-F 80018881

o o o o o o o o o
o„ o„ o„ o„ o„ o
„ o „ o „ o „ o "o o„ „o o„
o „ o „ o „ o„ o„ o„ o„ o„ „oz.
o„o„o
o°o0o0o0n0n°o°o°o
°o ° o ° G ra n u la n 0 o0o
§ o°o°o'H M X > gogo°o
o oo_ O _ O —Oo—o o o o„ o o o
o oO
„ o„„„O.oo„O o„^oO.
o...„Qo.„Qo-)Q: o.„Q o

:TPX

Figure 8. Granular compaction schematic is depicted. The granular bed was about 4 mm

thick and the TPX and Kel-F 800 inert materials varied in thickness depending on the

simulation. ‘S’ denotes a symmetry boundary and ‘N ’ denotes a Neumann boundary.

 53

10
-A i
>*#A ©
A
© j*

A M
v>
E
&
03
cd
tr
c
3 0.1 Exp. 273 K
QQ Exp. 298 K 1— & — '

f Exp. 423 K -... *... <

$ Sim. 273 K — «....
Sim. 298 K — •—
Sim,
,li.,,L,
423 K .... *.....
0.01 A.......... ,f,....... I..... *»., A... .....

0.1 1 10 100
Pressure (MPa)

Figure 9. Simulated surface regression rates compared with experimental values. Error

bars are those assigned by Atwood et al [1]. Note the range of good agreement are those

typical of convective burning. This suggests application of the model to those scenarios

is reasonable. Values for both experimental and simulations at high and low

temperatures have been multiplied and divided by 4 respectively, for clarity.

 54

2.5

f
£
3 1.5
w
■5
EC !#.
c
3
CO

0.5 - 4.14 MPa Experimental

5.52 MPa Experimental
6.21 MPa Experimental
10.34
,3 ...f
i
MPa Experimental
_______I-- 1--- 1
------- L™
0
260 280 300 320 340 360 380 400 420 440
Bulk Temperature (K)
Figure 10. Simulated temperature dependence is shown by connected points. Error bars

are those assigned by Atwood et al. [1]. Note that too high a bulk temperature will

generally cause bum rate to be overestimated in simulation, meaning that cook-off

transition to detonation occurs too early.

 55

6 .6

6.4

g 6.2
w
S 8 .0
OJ
££
E 5.8
£0
5 .6

5.4

0 0.5 1 1.5 2 2.5 3 3.5 4 " '

Zones/mm
Figure 11. Burn rates showing convergence at finer resolution. The bum rate converges

to an error near 6.5% larger than the experimental value. On the right axis is shown the

time to steady state burning for the different resolutions. The right axis is plotted on a log

scale.
 56

100
t Vandersall/Ghidester Experiments
E Other Experimental
E o Simulated RTD
C • 0 LASL 1833 kg/mj? Fit
o ♦ LASL1844 kg/m Fit
t3
c 'V • X
-jD
-j : $s,
CP N '
Q \ \ i
10
O
■ ...
..... -V s. •

C < \ : ...
05 ..Xvo
Vi
b
c.
DC
1
1 10
Pressure (GPa)

Figure 12. Pop plot for simulation of 1.832 g/cc PBX 9501. Note general trend is close to

experimental results over a wide range of pressures. Experimental data comes from

Vandersall et al. [54]. Other experimental data and fits from Gibbs et al and Gustavsen et

al. [42, 24].

 57

sD
O"''
e?
LU
Q
4>
—•
0
Du

Particle Density

Figure 13. Particle density dependence of CJ pressure and detonation velocity depicted as

a function of particle density. Particle resolution was varied from 8 to 216 particles per

cell. Both axes are logarithmic scale.

 58

Detonation Velocity (mm/|ns)

Zones/mm

Figure 14. Cell Resolution dependence of the detonation velocity shows that 2 to 4

zones/mm are close to the edge of convergence for the JWL++ model.
 59

Experimental Data •
Os* Fit to Experimental Data - —
Detonation Velocity {mm/jis) o Simulated °
Fit to Simulated Data ... ..-

8,2
0 0.2 0.4 0.6 0.8 1.2 1.4
1/R (mm"1)

Figure 15. Simulated and experimental size effect curves for PBX 9501 plotted against

inverse radius. Data are from the Las Alamos Explosive Property manuscript [42].
 60

Figure 16. An image from the simulation of the 1-inch Cylinder test shows case

expansion in gray. Pressure is cutoff below 1 GPa with values represented by the scale

bar. The curved reaction front can also be seen, at the interface between MPM reactant

material and ICE product material.

 61

JL
E
E
¥o
o
0)
>

Experimental
Simulated
0 5 10 15 20 25 30
Expansion Radius (mm)

Figure 17. Case expansion comparing simulated and experimental data [42]. Agreement

is good for large case expansion, while overestimated near beginning of expansion due to

the stiff EOS fit.

 62

gExperimental HEVR
p @rjrj1 0 n ^ h evr —

1 r -
Simulated HEVR ....* -1

0.8
Reaction

0.6

0.4

0.2

' I*#*# WWItHHWftifM* **W«t«w

WV*. ™W
XkttfWWHm WSWKnt##HfJfi
WW TJKws^ffM m
Cfl*WWlNLpWWW.'fl#m

--------- i---------i ________________i__

10 20 30 40 50 60 70 80 90 100
Velocity (m/s)

Figure 18. Go/no-go simulated and experimental results. Violent reaction as defined is

used to determine a “go” and represented by a 1 in the plot.

 Time (jis)
Figure 19. Comparison of stress profiles shows similar time scales of pinducer stress

profiles, although they may deviate in magnitude by as much as three times and negative

pressures are not represented. Experimental traces are from Idar et al. [30].
Figure 20. A steel enclosure, with a hockey puck shaped cavity containing a disk of PBX

9501, is impacted by a round nosed steel projectile at 75 m/s. Reaction begins at roughly

a 45-degree angle from the centerline, and grows as a set of reacting pockets or “hot
 65

Figure 21. A frame from the simulation of the annularly confined explosive puck post­

detonation.
 66

Figure 22. A comparison of cracking between simulations shown on the right, and

experiments shown on the left is depicted. Similar cracking behavior is seen, albeit, the

cracking has a more random nature in the experiments. Extent of damage in the

simulated explosion is colored with the warmness of the color. The experimental images

are from Dickson et al. [20]

 67

SCG HMX Model Validation

Time (&)
Exp. Shot 1067 — — Sim* Shot 1180
Sim. Shot 1067 .... Exp, Shot 1182
Exp. Shot 1180 .... Sim. Shot 1182

Figure 23. Comparison of single crystal impact experiments with SCG model parameters

for HMX give good agreement in magnitude of the wave. Too much oscillatory behavior

can be seen, but does not affect the overall error significantly. Experimental data are

from single crystal experiments [19].

 68

Figure 24. A representative simulation of granular compaction of the simulation setup

used for granular compaction validation showing impact at 288 m/s. The color scales

counter clock-wise from the top are stress of the Kel-F 800 impactor, stress of the FIMX

grains and temperature of the HMX. The temperature scale is capped to the ignition

temperature of FIMX to show the general trend. The compaction front is denoted by C

and shows the “stress fingers” due to bridging of stress across grains. Following this
 69

region is the compaction zone, B, where energy primarily localizes in crushing void

space and straining the grains. A low stress region is seen in the wake of the compaction

zone, A, which is due to plastic flow of the material. It is in this region that large

quantity of energy is transferred to heat. Also of interest are the hot spots due to

frictional heating, for example D, that allow reaction ahead of the main plastic wave.
 Shot 912 validation
(Pa)
Stress

Time (s )
Stress Sim. Shot 912 -.-.- Stress Exp. Shot 2477 .. .-

Figure 25. Stress comparisons between experiments and simulations agree well in

magnitude but not in timescale. Experimental traces are from Sheffield [43].
 Shot 912 Validation

{m/s)
Velocity

Time (s)

Velocity Sim. Shot 912 ---- Velocity Exp. Shot 912

Figure 26. Velocity comparisons between experiments and simulations agree well in

magnitude but not in timescale. Experimental traces are from Sheffield [43].
 72

Temperature Crossection Average 6.3 |xs After Impact

P o s i t i o n (mm)
Average ---- Average ---- Average -
+a ......... -fa ......... +o -

Figure 27. Temperature profiles from impact at 288 m/s. Heating in the compaction zone

is localized in a smaller amount of material, causing larger temperatures.

Name of Candidate: Joseph Ryan Peterson

Birth date: October 17, 1988

Birth place: Sonora, California

Address: 1142 E. 100 S. A

Salt Lake City, Utah 84102