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www.elsevier.com/locate/compchemeng

Semant Jain, Madhav Acharya 1, Sandeep Gupta, Ashok N. Bhaskarwar *

Department of Chemical Engineering, Indian Institute of Technology, Hauz Khas, New Delhi 110016, India

Received 30 July 1999; received in revised form 26 August 2002; accepted 17 September 2002

Abstract

This simulation employs Monte Carlo technique for studying fluid flow through a porous medium in the capillary regime. The

medium has been modelled as a 2 or 3-dimensional network of elements, some of which are randomly closed to the fluid flow.

Dijkstra’s algorithm has been employed to identify the least-resistance pathway, which is instrumental in determining the minimum

pressure required to achieve break-through across the network. At higher pressures, network resistance has been calculated by

determining the manner in which the cluster forms and by accounting for the nature of flowpaths. The simulation yields a linear

relationship between the pressure applied across the network and flowrate showing similarity to Darcy’s law. Polynominal fitting of

the data on the fraction of openable pores open as dependent on pressure applied across the network has been carried out and the

coefficients determined.

# 2002 Elsevier Science Ltd. All rights reserved.

Keywords: Monte Carlo; Simulation; Porous media; Fluid flow; Darcy’s law; Scaling

of contacting devices such as packed towers, sand beds

Monte Carlo technique is a method of computer and substances like limestone rock, filter paper and

simulation of a system with many degrees of freedom. It catalytic particles. It is desirable to classify the porous

makes use of random numbers to numerically generate media according to the types of pore spaces they

probability distributions, which might otherwise not be contain. A proposed classification was by dividing the

explicitly known since the considered systems are so pore spaces into voids, capillaries and force spaces

complex (Binder, 1979). Monte Carlo simulation pro- (Manegold, 1937). Void spaces are characterized by

vides a good comparison between data from experi- the fact that walls have little or no effect on hydro-

ments on real systems to those from the model. It is used dynamic properties in the interior; in capillaries, the

in areas like simulation of thermodynamic properties of walls do affect the hydrodynamics but do not bring the

fluids, crystal growth, combustion of coal particles etc. molecular structure of the fluid into evidence; and in

Its classical application includes evaluation of multiple force spaces, the molecular structure of the fluid is of

integrals in statistical mechanics. considerable importance. This work concentrates on

pores of the size of capillaries.

Flow through a porous medium requires a description

of both the medium and the flow. A porous medium can

Abbreviations: APO, actual number of pores that have opened up;

be represented as an extremely complicated network of

FOPO, fraction of openable pores open.

* Corresponding author. Tel.: /91-11-6591028; fax: /91-11-

channels, including those containing obstructions and

6581120. dead ends too (Bernsdorf, Brenner & Durst, 2000). The

E-mail addresses: semantjain@hotmail.com (S. Jain), distribution of channels is obtained from assumed

madhav.acharya@exxonmobil.com (M. Acharya), statistical descriptions. The pores in the network can

ashoknb@chemical.iitd.ernet.in (A.N. Bhaskarwar).

1

Current address: Catalyst Technology Laboratory, ExxonMobil

be interconnected or non-connected, depending on

Refining and Supply Company, Process Research Laboratories, 1545 whether they are a part of a continuous network of

Route 22 East, Annadale, NJ 08801, USA. pores that exists within the medium or not. Put another

0098-1354/03/$ - see front matter # 2002 Elsevier Science Ltd. All rights reserved.

PII: S 0 0 9 8 - 1 3 5 4 ( 0 2 ) 0 0 2 1 1 - 9

386 S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400

Nomenclature

Small letters

fb fraction of pores that have been blocked

n number of flowpaths present

r capillary radius

sg size of the grid along one dimension or side

Capital letters

Pa applied pressure (on inlet face of network)

Pc capillary pressure

Pcr break-through pressure

Pmax maximum pressure

Q total flowrate

Qi flowrate of ith flowpath

Qmax maximum flowrate through the network

Rc radius of curvature of meniscus

Ri resistance of i th flowpath

Greek symbols

s surface tension

f contact angle

way, any channel classified as ‘interconnected’ will

flowing through limestone under gravity.

ultimately be filled by fluid flowing through the

According to the nature of the problem, the random

medium, while ‘non-interconnected’ elements will re-

mechanism can be attributed to the fluid or the medium.

main devoid of any fluid flow. The fraction of inter-

The former falls under the category of diffusion

connected channels gives an indication of the accessible

processes. A typical example is the motion of one

porosity of the medium.

To describe the flow through a porous medium, we molecule in a gas as it undergoes collisions with other

molecules. In case of a dilute gas, each collision event is

also need to specify two parameters */applied pressure

totally random as it is not influenced by other collisions

across the network and the flowrate (i.e. the net amount

that have occurred in the past. In other words, the

of fluid passing through the network per unit time).

medium has no ‘memory’ of its past history. Also, the

We have divided the paper in six main sections. The

medium (which is essentially the molecules), is continu-

theory section has an overview of percolation theory,

ously varying after each collision and so is not invariant

capillary pressure and pore structure models. The

in time.

section following that describes the approach we used

to develop the simulation code. It covers the algorithm The other, relatively less common, is known as

percolation. In percolation processes (such as a fluid

used to identify the least resistant pathway, how the

soaking into a porous medium), there is a distinction

status of a pore changes from ‘closed’ initially to ‘open’

between the fluid particles and the scattering medium.

to finally ‘part of a flowpath’, the manner in which

This medium, although it varies in random fashion from

subsequent flowpaths are identified and finally the

point to point, is invariant in time. Thus ‘memory’

equations used to compute the flowrate through the

effects cannot be neglected as in diffusion, and the

medium. After briefly mentioning our constraints, we

random scattering of the particles of the fluid must be

describe our results and finally present the conclusions.

treated as being an inherent property of the medium.

This difference between percolation and diffusion can

be mathematically understood through the 1-dimen-

2. Theoretical background sional Polya walk. The medium is described as a set of

points placed at equal intervals along a straight line and

the particles of fluid can move in steps of unit length in

2.1. Percolation theory either direction with equal probability. In the case of

diffusion, the points constitute the fluid as well as the

There are many physical phenomena in which a fluid medium and so they can move in random fashion

spreads randomly through a medium, e.g. it may be a without any constraints. In the corresponding percola-

solute diffusing through a solvent, molecules penetrating tion process, the points of the medium are assigned a

a porous solid, or electrons migrating over an atomic direction to the left or right with equal probability. A

lattice. Besides the random mechanism, external forces particle entering the medium moves in accordance with

S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400 387

Fig. 1. Particles ‘a’ and ‘b’ are trapped in the medium due to

orientation of arrows.

Fig. 2. Percolation pathway found in the network. Pores part of

pathway have been shown connected with a dashed line. Black filled 2.2. Theory of capillary pressure

circles are inter-connected pores. Open circles are blocked pores.

Arrows indicate direction of motion of a particle at a point in the

medium. Consider the hydrostatics of two immiscible fluids or

phases that exist simultaneously in a porous medium

(Greenkorn, 1983; De Weist, 1969). In general, one

phase will wet the solid. The entrance of one fluid into a

small pore against the other fluid is opposed by surface

tension forces between the wetting fluid and the pore

the arrows at each point and so the medium plays the walls (Scheidegger, 1963; Muskat, 1982). The result is

active role. As can be seen from Fig. 1, a particle can get that a certain pressure differential in the displacing

trapped and be forced to oscillate indefinitely between phase versus the displaced phase will have to be

two points (whereas this does not occur in the case of produced to maintain equilibrium. This pressure is

diffusion). In such a case, no percolation path can be called the capillary pressure. In a single capillary, the

struck between two ends of a line. curvature Rc of the interface gives rise to the pressure

This simple 1-dimensional illustration can be ex- differential equal to

tended further to 2 and 3-dimensional networks of Pc 2s=Rc (1)

elements, where some elements may also be blocked

off to fluid flow. Consider a 2-dimensional matrix The radius of curvature of the meniscus is equal to

through which a path has to be found (Fig. 2). If all Rc r=cos f (2)

elements are open to fluid flow, then they form part of a

So that for a single circular capillary

single ‘percolation path’ for the entire medium. As

elements are blocked off, the size of the percolation Pc 2s cos f=r (3)

path is reduced, but it still connects both ends of the As can be seen from the above expression, the surface

network. At a certain critical fraction of closed elements, tension force is inversely related to capillary radius.

the percolation path ceases to exist. It has been observed Hence, capillary pressure can be regarded as the

that this fraction is 0.41 for 2-dimensional networks and resistance offered by a capillary to the flow of fluid

0.69 for 3-dimensional ones (Efros, 1982) (Fig. 3). through it */the larger the capillary radius, the lower the

388 S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400

element is dimensionless and so surface tension values

are irrelevant, i.e. the analysis is system non-specific. 3.1. Initialization

resistances of the elements that mimic the porous

This simulation uses a simplified model of porous medium. The parameters of relevance are the size of

medium. The model consists of a network of elements the network or lattice and the desired phase fraction of

that represent cylindrical capillary tubes of different blocked elements (Monteagudo, Rajagopal & Lage,

diameters and equal lengths. A single pore, then, is a 2002). The resistances are generated over a range of

series of elements placed one after another and so values as would exist in a porous medium, but the actual

incorporates the effect of varying diameter along its distributions as reported in literature have not been

length. Our model has all pores of same length. The used.

effect of ‘arrows’ (as in Polya walk) is obtained by the At a given instant, each pore is either ‘closed’, ‘open’

random generation and assignment of resistances (i.e. or ‘part of a flowpath’. To start with, all nodes are

through assigning radii values) to elements of the marked ‘closed’. It should be noted that there might be

medium. The concept of least resistance is used to pore(s) having finite resistance but are surrounded

determine the percolation path of the fluid. completely by ‘blocked-off’ pores. As these pores cannot

If pressure is applied to a fluid-filled porous medium, be reached from the entry face, their status would

or to the fluid at the entrance to a capillary system, the remain unchanged from ‘closed’ throughout the dura-

fluid will penetrate those capillaries whose capillary tion of the simulation. As the pressure is increased and

pressure is lower than the applied pressure. In other the fluid begins to percolate in the medium, pores that

words, the largest-diameter capillaries would be filled are filled are marked ‘open’. For a pore’s status to

first and at increasing pressures, the smaller capillaries become ‘part of a flowpath’, it must become a part of

would get filled. This is referred to as the concept of either a dependent or an independent flowpath. It is

‘least resistance’. possible for pores to remain ‘open’ and yet not ‘part of a

In actual porous media, the pores can be fully filled, flowpath’ because these pores could be dead ends or a

partially filled or be completely empty. Although the sequence of pores that have as yet not succeeded in

simulation assumes a pore under consideration as being forming a flowpath.

either fully filled or completely empty, it is possible to

model a partially filled pore as a combination of two 3.2. Least resistant pathway

adjacent pores */one being fully-filled and the other

completely empty. The simulation employs Dijkstra’s algorithm to

In this simulation, the pressure applied across the determine the least resistant pathway. Since both

network is incremented by a very small amount at every pressure and resistance are dimensionless, the resistance

iteration. This approach is validated by experimental value of the least resistant pathway can be equated to

observations where the effect of hysteresis was dimin- give the ‘break-through’ or the minimum pressure

ished or eliminated by carrying out the experiment required to cause the first flowpath to appear.

sufficiently slowly (Dullien, 1992). Varying pore geome- The simulation has an entry face for the fluid to enter

try in a porous medium essentially implies a pore of a into the network which can be regarded as a ‘single-

greater or smaller ‘capillary pressure’ than a correspond- source’ for the algorithm. By definition, the resistances

ing pore of uniform diameter. This implies that this pore of all pores are positive implying positive edge weights

requires a greater or smaller pressure for break-through. for the graph. The concept of edge weight is equivalent

Such effects have been accounted for by selecting the to the resistance of a pore and is stored in the pore itself.

minimum and maximum pore radii at the beginning of The simulation maintains a priority queue that

the simulation. The random selection of a radius value contains all the pores whose source distance is yet to

between the above limits for a pore incorporates all be finalized. All pores present in the queue are sorted in

media effects that can affect the resistance of a pore ascending order of their source distance. To begin with,

(Dullien). all pores are assigned a source distance value as infinite.

Thus, though this simplified model does not account Then the source distance of the pores on the entry face is

for the presence of films, ‘permanent hysteresis’ (Dul- equated to the resistance of the pore. This is followed by

lien, 1992) or different connectivities of the pore repeatedly selecting a pore with the least source distance

elements with their neighbours (Cordero, Rojas & in the priority queue and relaxing all pores that are

Riccardo, 2001) in the system, it incorporates most connected to it. The process of relaxation of the source

features of porous media that would have a strong distance of a pore involves updating the current value of

bearing on the flowrate. the source distance with the sum of the resistance of the

S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400 389

pore and the source distance of the neighbouring pore ‘opened-up’ and the ‘flow resistance’ of the pore already

(that has just been popped from the queue), if the value a part of some existing flowpath. ‘Flow resistance’ of a

of the latter is smaller (Cormen, Leiserson & Rivest, pore is defined as the cumulative resistance of all the

2000). pores starting from the pore under consideration to a

After all the pores have been assigned the minimum pore on the exit face. Other than the above mentioned

possible source distance value, the source distance of all case, there is a distinct possibility of the existence of

pores on the exit face is compared and the one having multiple series of pores that have opened up from a pore

the least value is selected. This is the value of resistance inside the network and joined existing flowpaths. In

of the ‘least resistant pathway’ or the ‘break-through’ order to take into account the branching of flow from

pressure required across the network. such pores, the resistance of each branch is computed

For a pathway to exist between the entry and exit face separately by linear addition of the resistances of the

of the network, the value of ‘break-through’ pressure pores that have ‘opened-up’ (starting at the pore from

must be finite. If a pathway has been found, the which the branching begins till a pore which is an

elements are stored in order of their appearance in the immediate neighbour of a pore whose status is ‘part of a

percolation path and consequently, the order in which flowpath’) with the ‘flow-resistance’ of the pore which is

they will be filled up by the fluid. a ‘part of a flowpath’. Thus, the ‘flow resistance’ of the

pore from which the branching begins is the parallel

3.3. Opening of a node summation of the resistances of all the branches from

that pore onwards. The effective resistance of the

The next step is to carry out a depth-first search ‘dependent flowpath’ is thus the linear addition of the

across all pores having finite resistance which have resistances of all pores from the entry face to the pore

opened up. A pore is deemed to have ‘opened-up’ when from which branching begins and the ‘flow resistance’ of

its capillary pressure is smaller than the effective that pore.

pressure available at that pore. Effective pressure at a

pore is the difference of the cumulative resistance of all 3.5. Flowrate

pores that precede the current pore from the applied

pressure across the network. The recursion for a pore In the case of an actual porous medium, the physical

ends when the capillary resistance is greater than the quantity ‘flowrate’ is defined only when the fluid

effective pressure or all adjacent pores having finite actually exits from the pores at the end opposite to the

resistance have been explored. one at which it entered (assuming 1-dimensional perco-

The pressure is incremented in steps until all the pores lation). The simulated network, in reality, has several

that have finite resistance and are reachable have exit points, each of which has its own flowrate. The

‘opened-up’. Although the pressure is incremented flowrate through the network is defined as the cumula-

slowly, at a given increment there can be multiple pores tive flowrate from all the pores on the exit face.

that ‘open-up’. This is similar to the morphological In this simulation, mass and volume conservation

approach used to study fractal dimensions (Hilpert & have been assumed to hold. The pores do not rupture in

Miller, 2001). the pressure range being studied. Since fluid enters from

one face and leaves from the opposite face, the

3.4. Additional flowpath determination cumulative flowrate could be alternatively defined as

the sum of the flowrates entering the network through

The process of repeatedly increasing applied pressure the pores on the entry face.

would eventually lead to other flowpaths opening up. A When the first flowpath is obtained (using Dijkstra’s

new flowpath comes into existence when an independent algorithm), the net flowrate through it (and in this case,

or dependent flowpath comes into existence. An ‘in- through the network) is zero. As the inlet pressure is

dependent flowpath’ consists of a series of pores that increased, a new sequence of pores starts getting filled

have ‘opened-up’ from the entry to the exit face, while a by the fluid, which may result in another flowpath

‘dependent flowpath’ is a sequence of pores from the joining one of the existing flowpath or flowpaths

entry face to a pore already part of an existing flowpath. emerging from the exit face. All flowpaths have the

The resistance offered by an ‘independent flowpath’ is same inlet and outlet pressures at any given time and

the sum of the resistances of all pores that form the vary only in their individual resistances. Thus, the net

flowpath from the entry to the exit face. pressure driving force across a particular path, rather

For a ‘dependent flowpath’, the simplest case would than the inlet pressure is taken for calculation of the

involve just one sequence of pores from the entry face to flowrate. The flowrate through a path is then computed

a pore already part of an existing flowpath. Here, the by dividing the driving force by the path resistance.

resistance of the newly opened flowpath equals the

cumulative resistance of all pores that have just recently Pi Pa Ri (4)

390 S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400

Fig. 4. Fraction of openable pores open vs. applied pressure for a 150 /150 grid at 20 % blockage. Continuous line represents the least-squares

averaged trend line.

Fig. 5. Flowrate vs. applied pressure for a 150/150 grid at 20% blockage. Continuous line represents the least squares averaged trend line.

Qi Pi =Ri (5) attained, the matrix is regenerated and the process

repeated a few dozen times over.

The total flowrate is then the sum of individual

flowrates and can be expressed as

3.6. Constraints

X

n

Q Qi (6) The random nature of the trials causes variation in the

1 values of ‘break-through’ and ‘maximum’ pressures.

Both these pressures vary with matrix size and fraction

The flowrate is calculated each time a pressure of pores blocked-off.

increment is made and also a new pore ‘opens up’. The choice of matrix size and blocked fraction is

The pressure after which no more pores open up is dictated by two factors */computer memory size and

called ‘maximum pressure’. Once ‘maximum pressure’ is critical phase fraction values. The memory factor limits

S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400 391

Fig. 6. Fraction of openable pores open vs. Applied pressure for 80/80 grid at 30% blockage. Continuous line represents the least-square averaged

trend line.

Fig. 7. Flowrate vs. applied pressure for 80/80 grid at 30 % blockage. Continuous line represents the least-squares averaged trend line.

there is also a certain minimum value below which the

simulation is unable to generate statistically significant In this work, we have a pore throat diameter

data to mimic the flow properly. At these ‘finite’ sizes, distribution (‘pore size distribution’) which is generated

the randomness associated with Monte Carlo simulation by a pseudorandom number generator according to a

cannot be used effectively and errors result. uniform distribution between the minimum and max-

392 S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400

Fig. 8. Fraction of openable pores open vs. applied pressure for 70/70 grid at 40% blockage. Continuous line represents the least-squares averaged

trend line.

Fig. 9. Flowrate vs. applied pressure for a 70/70 grid at 40% blockage. Continuous line represents the least-squares averaged trend line.

imum values. These values were assumed to be 1 and 10, 7, 9 and 11). In these plots, the values of the y -intercept

respectively. The pseudo-random numbers are used for must be negative. It is indicative of the fact that only at a

assigning values to the required throat diameters, so that certain finite positive pressure does the flow through the

those are uncorrelated, i.e. the size of one throat is porous medium begin to take place. The values of

independent of the size of any other throat. Porous parameters that have been estimated using linear least-

media may have polymodal and/or spatially correlated squares technique, show a consistency in the predicted

pore size distributions, that can also be handled by the values regardless of the matrix size for a specified

model, but these are not considered in this work. blockage fraction (Tables 1/5). Due to simulation

The flowrate vs. applied pressure relationships ob- time constraints we could not carry out runs at grid

tained from the model for different sets of parameters sizes greater than 200 for 2-dimensional networks.

show a linear dependence similar to Darcy’s law (Figs. 5, However looking at the graphs of the dominant para-

S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400 393

Fig. 10. Fraction of openable pores open vs. applied pressure for 18/18/18 grid at 40% blockage. Continuous line represents the least-squares

averaged trend line.

Fig. 11. Flowrate vs. applied pressure for a 18/18/18 grid at 40% blockage. Continuous line represents the least-squares averaged trend line.

meter vs. grid size (Fig. 12) and cumulative flowrate vs. are not ‘blocked-off’.

grid size at a specific applied pressure (Fig. 13), we For 2-dimensional systems;

believe that an infinite medium can be simulated (7)

satisfactorily in the 200/300 grid size range for 2- Openable Pores s2g (1fb )

dimensional networks. For 3-dimensional systems;

The flowrate is dependent on the number of flowpaths (8)

Openable Pores s3g (1fb )

and that in turn on the accessible porosity of the

FOPO APO=Openable Pores (9)

medium. In our view, fraction of openable pores open

(FOPO) is a good measure of the accessible porosity. To On plotting FOPO vs. applied pressure for different

calculate FOPO, we noted the actual number of pores configurations, i.e. grid sizes and blockage fractions, we

that have ‘opened-up’ (APO) while incrementing the note an initial linear rising trend, attaining an asympto-

pressure and then divided it by the number of pores that tic value subsequently (Figs. 4, 6, 8 and 10). This trend is

394

Table 1

Values of coefficients for fraction of openable pores open and flowrate for 2 and 3-dimensional grids at blockage of 20%

R2 R2

Coefficients Coefficients Q

P6 P5 P4 P3 P2 P1 P0 P1 P0

2 40 /3.00E/16 1.00E/12 /1.00E/09 7.00E/07 /2.00E/04 3.28E/02 /9.49E/02 0.9089 4.89 /29.30 4863.60 0.8195

50 /8.00E/17 3.00E/13 /4.00E/10 3.00E/07 /1.00E/04 2.52E/02 /8.47E/01 0.9306 5.98 /40.76 5935.94 0.7727

60 /2.00E/17 1.00E/13 /2.00E/10 2.00E/07 /9.00E/05 2.08E/02 /8.66E/01 0.9441 7.81 /47.56 7760.15 0.8829

70 /9.00E/18 5.00E/14 /1.00E/10 1.00E/07 /6.00E/05 1.72E/02 /8.27E/01 0.9539 9.28 /41.79 9235.21 0.9014

80 /4.00E/18 2.00E/14 /6.00E/11 7.00E/08 /5.00E/05 1.46E/02 /8.03E/01 0.9606 10.51 /48.02 10456.98 0.9080

90 /2.00E/18 1.00E/14 /3.00E/11 5.00E/08 /3.00E/05 1.25E/02 /7.73E/01 0.9641 11.65 /81.98 11567.02 0.8840

100 /8.00E/19 6.00E/15 /2.00E/11 3.00E/08 /3.00E/05 1.11E/02 /7.65E/01 0.9679 12.88 /77.17 12797.83 0.9263

120 /2.00E/19 2.00E/15 /8.00E/12 2.00E/08 /2.00E/05 8.60E/02 /7.08E/01 0.9746 16.79 /44.28 16744.72 0.9195

150 /4.00E/20 5.00E/16 /3.00E/12 7.00E/09 /9.00E/06 6.40E/02 /6.58E/01 0.9780 21.10 /353.29 20744.71 0.9570

175 /5.00E/21 1.00E/16 /8.00E/13 3.00E/09 /5.00E/06 4.60E/02 /5.15E/01 0.9777 23.58 /259.32 23324.68 0.9112

190 1.00E/20 /2.00E/16 6.00E/13 /6.00E/10 /1.00E/06 2.50E/02 /2.16E/01 0.9727 26.98 /590.17 26384.83 0.9728

200 1.00E/20 /1.00E/16 5.00E/13 /6.00E/10 /8.00E/07 2.20E/02 /1.85E/01 0.9748 28.20 /120.83 28082.17 0.9568

3 10 /2.00E/13 2.00E/10 /8.00E/08 2.00E/05 /1.50E/03 7.16E/02 /2.30E/01 0.9821 11.45 /99.17 11349.83 0.9570

11 /3.00E/14 5.00E/11 /2.00E/08 6.00E/06 /8.00E/04 4.88E/02 /1.03E/01 0.9496 13.97 /77.61 13892.40 0.9681

12 /2.00E/14 3.00E/11 /2.00E/08 4.00E/06 /6.00E/04 4.28E/02 /8.75E/02 0.9644 17.06 /96.06 16959.95 0.9729

13 /1.00E/15 2.00E/11 /1.00E/08 3.00E/06 /5.00E/04 3.75E/02 /8.07E/02 0.9680 20.25 /110.19 20136.81 0.9679

14 /5.00E/15 8.00E/12 /6.00E/09 2.00E/06 /4.00E/04 3.14E/02 /2.83E/02 0.9735 23.28 /85.03 23297.97 0.9680

15 /2.00E/15 5.00E/12 /4.00E/09 1.00E/06 /3.00E/04 2.89E/02 /4.22E/02 0.9752 27.24 /143.68 27097.32 0.9765

16 /1.00E/15 3.00E/12 /2.00E/09 1.00E/06 /2.00E/04 2.46E/02 /2.17E/02 0.9799 30.44 /164.09 30276.91 0.9786

17 /4.00E/16 1.00E/12 /1.00E/09 6.00E/07 /2.00E/04 2.10E/02 1.70E/03 0.9805 35.76 /187.90 35573.10 0.9842

18 /3.00E/17 3.00E/13 /5.00E/10 4.00E/07 /1.00E/04 1.77E/02 3.88E/02 0.9831 39.38 /212.43 39162.57 0.9805

19 1.00E/16 1.00E/13 /9.00E/11 2.00E/07 /7.00E/05 1.45E/02 /4.50E/03 0.9637 44.23 /252.98 43973.02 0.9725

20 8.00E/17 /8.00E/14 /6.00E/11 1.00E/07 /6.00E/05 1.31E/02 8.50E/03 0.9670 50.05 /283.51 49761.49 0.9684

R2 represents the regression coefficient values. Q represents the value of flowrate at an applied pressure of 1000 units. FOPO (Pa) /P6P6a/P5P5a/P4P4a/P3P3a/P2P2a/P1Pa/P0, Flowrate (Pa) /

P1Pa/P0, Q/P1/1000/P0.

Table 2

Values of coefficients for fraction of openable pores open and flowrate for 2- and 3-dimensional grids at blockage of 25 %

2

Coefficients R Coefficients Q R2

P6 P5 P4 P3 P2 P1 P0 P1 P0

2 40 /3.00E/16 8.00E/13 /1.00E/09 6.00E/07 /2.00E/04 3.05E/02 /8.67E/01 0.8789 3.37 /23.16 3344.14 0.7737

50 /7.00E/17 3.00E/13 /4.00E/10 3.00E/07 /1.00E/04 2.46E/02 /9.09E/01 0.9162 4.60 /23.86 4575.55 0.7250

60 /2.00E/17 1.00E/13 /2.00E/10 2.00E/07 /8.00E/05 2.01E/02 /8.97E/01 0.9325 5.33 /34.30 5298.41 0.8331

70 /8.00E/18 4.00E/14 /9.00E/11 1.00E/07 /6.00E/05 1.70E/02 /8.84E/01 0.9444 6.22 /49.19 6174.31 0.7869

80 /4.00E/18 2.00E/14 /5.00E/11 7.00E/08 /4.00E/05 1.49E/02 /8.95E/01 0.9540 7.58 /38.44 7540.87 0.8264

90 /2.00E/18 1.00E/14 /3.00E/11 4.00E/08 /3.00E/05 1.28E/02 /8.39E/01 0.9618 8.93 /123.30 8811.10 0.8281

100 /8.00E/19 6.00E/15 /2.00E/11 3.00E/08 /3.00E/05 1.11E/02 /8.45E/01 0.9626 9.06 /54.21 9007.69 0.8748

120 /2.00E/19 2.00E/15 /8.00E/12 2.00E/08 /2.00E/05 8.60E/03 /7.74E/01 0.9710 12.04 /141.63 11902.57 0.9463

150 /4.00E/20 5.00E/16 /3.00E/12 7.00E/09 /9.00E/06 6.40E/03 /7.25E/01 0.9761 14.72 /67.14 14647.86 0.8777

175 /9.00E/21 /6.00E/17 /4.00E/14 1.00E/09 /3.00E/06 3.80E/03 /4.23E/01 0.9708 16.81 /1.86 16810.14 0.9140

200 9.00E/21 /1.00E/16 4.00E/13 /2.00E/10 /1.00E/06 2.50E/03 /2.67E/01 0.9715 21.83 /103.21 21725.79 0.9471

3 10 /2.00E/13 2.00E/10 /7.00E/08 1.00E/05 /1.50E/03 7.05E/02 /2.24E/01 0.9696 10.30 /46.54 10253.47 0.9596

11 /4.00E/14 5.00E/11 /2.00E/08 6.00E/06 /8.00E/04 5.07E/02 /1.47E/01 0.9550 11.34 /61.61 11282.40 0.9627

12 /2.00E/14 3.00E/11 /2.00E/08 4.00E/06 /6.00E/04 4.34E/02 /1.12E/01 0.9602 13.95 /79.27 13873.73 0.9470

13 /1.00E/14 2.00E/11 /1.00E/08 3.00E/06 /5.00E/04 3.83E/02 /1.06E/01 0.9673 16.49 /94.49 16392.51 0.9704

14 /5.00E/15 9.00E/12 /6.00E/09 2.00E/06 /4.00E/04 3.43E/02 /1.03E/01 0.9694 19.91 /111.98 19796.02 0.9684

15 /3.00E/15 5.00E/12 /4.00E/09 1.00E/06 /3.00E/04 2.91E/02 /6.88E/02 0.9726 21.35 /127.20 21222.80 0.9694

16 /1.00E/15 3.00E/12 /2.00E/09 1.00E/06 /2.00E/04 2.60E/02 /5.82E/02 0.9774 25.06 /146.22 24916.78 0.9800

17 /6.00E/16 1.00E/12 /1.00E/09 1.00E/07 /2.00E/04 2.23E/02 /2.82E/02 0.9813 27.20 /160.49 27038.51 0.9834

18 /2.00E/16 7.00E/13 /8.00E/10 5.00E/07 /1.00E/04 1.97E/02 /1.02E/02 0.9816 30.77 /183.64 30585.36 0.9806

19 1.00E/16 /6.00E/14 /2.00E/10 2.00E/07 /8.00E/05 1.56E/02 /3.82E/02 0.9596 34.90 /216.07 34680.93 0.9673

20 2.00E/16 /2.00E/13 2.00E/11 1.00E/07 /6.00E/05 1.38E/02 /1.75E/02 0.9642 38.75 /244.84 38504.16 0.9660

R2 represents the regression coefficient values. Q represents the value of flowrate at an applied pressure of 1000 units. POPO (Pa) /P6P6a/P5P5a/P4P4a/P3P3a/P2P2a/P1Pa/P0, Flowrate (Pa) /

P1Pa/P0, Q/P1/1000/P0.

395

396

Table 3

Values of coefficients for fraction of openable pores open and flowrate for 2- and 3-dimensional grids at blockage of 30 %

R2 R2

Coefficients Coefficients Q

P6 P5 P4 P3 P2 P1 P0 P1 P0

2 40 /2.00E/16 6.00E/13 /7.00E/10 5.00E/07 /2.00E/04 2.64E/02 /7.83E/01 0.8487 2.39 /22.77 2363.33 0.6176

50 /5.00E/17 2.00E/13 /3.00E/10 2.00E/07 /1.00E/04 2.14E/02 /8.51E/01 0.8784 3.12 /19.96 3104.14 0.6818

60 /9.00E/18 5.00E/14 /9.00E/11 1.00E/07 /5.00E/05 1.54E/02 /7.23E/01 0.8944 3.43 /28.82 3396.98 0.7054

70 /5.00E/18 3.00E/14 /6.00E/11 7.00E/08 /4.00E/05 1.44E/02 /8.11E/01 0.9227 4.04 /34.01 4004.39 0.8041

80 /2.00E/18 1.00E/14 /4.00E/11 5.00E/08 /3.00E/05 1.26E/02 /7.98E/01 0.9203 4.72 /20.15 4698.95 0.7591

90 /9.00E/19 7.00E/15 /2.00E/11 3.00E/08 /3.00E/05 1.09E/02 /8.05E/01 0.9383 5.43 /40.26 5392.14 0.8179

100 /4.00E/19 3.00E/15 /1.00E/11 2.00E/08 /2.00E/05 9.60E/03 /7.90E/01 0.9534 6.90 /48.15 6855.05 0.8026

120 /1.00E/19 1.00E/15 /6.00E/12 1.00E/08 /1.00E/05 8.00E/03 /7.87E/01 0.9572 7.84 /39.59 7804.61 0.8617

150 /2.00E/20 2.00E/16 /2.00E/12 5.00E/09 /8.00E/06 6.00E/03 /7.42E/01 0.9679 10.44 /126.99 10316.01 0.8970

175 /1.00E/21 6.00E/17 /6.00E/13 2.00E/09 /5.00E/06 4.40E/03 /6.10E/01 0.9728 13.02 /34.94 12980.06 0.9100

190 1.00E/20 /1.00E/16 5.00E/13 /5.00E/10 /1.00E/06 2.40E/03 /2.68E/02 0.9657 12.42 /71.08 12352.92 0.8820

200 1.00E/20 /1.00E/16 6.00E/13 /9.00E/10 /2.00E/07 1.80E/03 /1.83E/01 0.9643 13.69 /144.91 13544.09 0.8988

3 10 /5.00E/14 6.00E/11 /3.00E/08 7.00E/06 /8.00E/04 4.90E/02 /7.78E/02 0.9693 7.63 /68.05 7558.55 0.9357

11 /3.00E/14 4.00E/11 /2.00E/08 6.00E/06 /8.00E/04 5.16E/02 /1.93E/01 0.9671 9.69 /78.84 9615.77 0.9626

12 /2.00E/14 3.00E/11 /2.00E/08 4.00E/06 /6.00E/04 4.44E/02 /1.51E/01 0.9558 10.75 /72.81 10680.19 0.9530

13 /1.00E/14 2.00E/11 /1.00E/08 3.00E/06 /5.00E/04 4.01E/02 /1.52E/01 0.9599 12.98 /86.76 12896.24 0.9738

14 /5.00E/15 9.00E/12 /6.00E/09 2.00E/06 /4.00E/04 3.43E/02 /1.22E/01 0.9885 14.71 /98.58 14614.42 0.9621

15 /3.00E/15 5.00E/12 /4.00E/09 2.00E/06 /3.00E/04 3.06E/02 /1.12E/01 0.9732 16.80 /114.86 16684.14 0.9601

16 /2.00E/15 4.00E/12 /3.00E/09 1.00E/06 /3.00E/03 2.80E/02 /1.13E/01 0.9723 18.70 /123.03 18576.97 0.9706

17 /3.00E/12 6.00E/09 /6.00E/06 /2.80E/03 /6.85E/01 8.28E/01 /2.70E/02 0.9777 21.56 /141.11 21415.89 0.9740

18 /3.00E/16 9.00E/13 /1.00E/09 5.00E/07 /2.00E/04 2.11E/02 /5.63E/01 0.9628 24.47 /137.24 24334.76 0.9765

19 8.00E/18 2.00E/13 /4.00E/10 3.00E/07 /1.00E/04 1.77E/02 /9.66E/02 0.9581 27.45 /191.75 27262.25 0.9839

20 1.00E/16 /6.00E/14 /1.00E/10 2.00E/07 /8.00E/05 1.55E/02 /6.76E/02 0.9613 30.88 /213.58 30666.42 0.9707

R2 represents the regression coefficient values. Q represents the value of flowrate at an applied pressure of 1000 units. FOPO (Pa) /P6P6a/P5P5a/P4P4a/P3P3a/P2P2a/P1Pa/P0, Flowrate (Pa) /

P1Pa/P0, Q /P1/1000/P0

Table 4

Values of coefficients for Fraction of Openable Pores Open and Flowrate for 2- and 3-dimensional grids at blockage of 35 %

Coefficients R2 Coefficients Q R2

P6 P5 P4 P3 P2 P1 P0 P1 P0

2 40 /2.00E/16 5.00E/13 /6.00E/10 3.00E/07 /1.00E/04 1.95E/02 /5.43E/01 0.6144 1.30 /21.16 1275.94 0.4851

50 /9.00E/18 5.00E/14 /9.00E/11 9.00E/08 /5.00E/05 1.31E/02 /4.75E/01 0.7336 1.80 /16.92 1784.38 0.5058

60 /4.00E/17 5.00E/14 1.00E/10 1.00E/07 /5.00E/05 1.97E/02 7.44E/02 0.7235 2.05 /41.64 2010.56 0.5494

70 /7.00E/19 7.00E/15 /2.00E/11 3.00E/08 /2.00E/05 9.70E/03 /5.72E/01 0.8182 2.32 /20.71 2300.49 0.5519

80 /1.00E/18 9.00E/15 /2.00E/11 3.00E/08 /3.00E/05 1.00E/02 /6.96E/01 0.8293 3.11 /22.08 3088.02 0.7216

90 2.00E/19 /5.00E/16 /1.00E/12 6.00E/09 /9.00E/06 5.60E/03 /3.58E/01 0.8645 4.22 /19.90 4196.30 0.7665

100 /4.00E/19 3.00E/15 /9.00E/12 1.00E/08 /1.00E/05 6.70E/03 /5.38E/01 0.8276 4.38 /108.20 4268.90 0.6773

120 1.00E/19 /7.00E/16 1.00E/12 3.00E/10 /4.00E/06 4.00E/03 /3.82E/01 0.8983 4.97 /129.83 4842.57 0.7234

150 6.00E/20 /5.00E/16 2.00E/12 /2.00E/09 /2.00E/07 2.20E/03 /2.43E/01 0.9486 5.95 /83.84 5861.36 0.7084

175 2.00E/20 /3.00E/16 1.00E/12 /2.00E/09 1.00E/06 9.00E/04 /5.20E/03 0.8808 7.86 /483.51 7372.69 0.8720

200 1.00E/20 /2.00E/16 8.00E/13 /2.00E/09 1.00E/06 9.00E/04 /6.94E/02 0.9425 /425.30 8163.10 8163.1 0.8574

3 10 /1.00E/13 1.00E/10 /6.00E/08 1.00E/05 /1.30E/03 6.77E/02 /2.74E/01 0.9703 5.62 /49.53 5572.47 0.9240

11 /2.00E/14 3.00E/11 /2.00E/08 5.00E/06 /7.00E/04 4.52E/02 /1.61E/01 0.9570 6.63 /41.61 6591.19 0.9507

12 /2.00E/14 3.00E/11 /1.00E/08 4.00E/06 /6.00E/04 4.47E/02 /1.83E/01 0.9499 8.18 /60.93 8120.87 0.9574

13 /1.00E/14 2.00E/11 /1.00E/08 3.00E/06 /5.00E/04 4.11E/02 /1.94E/01 0.9511 9.54 /72.61 9470.10 0.9595

14 /6.00E/15 1.00E/11 /7.00E/09 2.00E/06 /4.00E/04 3.63E/02 /1.78E/01 0.9645 10.97 /82.84 10887.16 0.9451

15 /3.00E/15 6.00E/12 /4.00E/09 2.00E/06 /3.00E/04 3.22E/02 /1.59E/01 0.9680 12.78 /92.88 12691.12 0.9546

16 /2.00E/15 4.00E/12 /3.00E/09 1.00E/06 /3.00E/04 2.90E/02 /1.47E/01 0.9690 15.49 /116.15 15377.85 0.9662

17 /1.00E/15 2.00E/12 /2.00E/09 9.00E/07 /2.00E/04 2.57E/02 /1.22E/01 0.9729 16.74 /134.24 16608.76 0.9692

18 /6.00E/16 1.00E/12 /1.00E/09 7.00E/07 /2.00E/04 2.43E/02 /1.64E/01 0.9755 14.01 /114.95 13890.05 0.9836

19 /2.00E/16 6.00E/13 /7.00E/10 4.00E/07 /1.00E/04 2.03E/02 /1.71E/01 0.9558 20.71 /162.10 20543.90 0.9772

20 8.00E/17 4.00E/15 /2.00E/10 2.00E/07 /9.00E/05 1.68E/02 /1.11E/01 0.9565 22.93 /182.16 22747.84 0.9680

R2 represents the regression coefficient values. Q represents the value of flowrate at an applied pressure of 1000 units. POPO (Pa) /P6P6a/P5P5a/P4P4a/P3P3a/P2P2a/P1Pa/P0, Flowrate (Pa) /

P1Pa/P0, Q /P1/1000/P0.

397

398

Table 5

Values of coefficients for Fraction of Openable Pores Open and Flowrate for 2- and 3-dimensional grids at blockage of 40 %

Coefficients R2 Coefficients Q R2

P6 P5 P4 P3 P2 P1 P0 P1 P0

2 40 /4.00E/17 1.00E/13 /1.00E/10 1.00E/07 /4.00E/05 8.40E/03 /7.93E/02 0.4145 0.53 /4.57 525.53 0.1420

50 /4.00E/18 6.00E/15 9.00E/13 /5.00E/09 5.00E/07 1.50E/03 3.15E/01 0.3538 1.11 /48.56 1060.84 0.4811

60 /2.00E/17 7.00E/14 /1.00E/10 1.00E/07 6.00E/05 1.48E/02 /8.78E/01 0.4960 0.93 /39.81 894.19 0.3329

70 /6.00E/19 4.00E/15 /1.00E/11 1.00E/08 1.00E/05 4.80E/03 /1.93E/01 0.5226 0.96 /83.53 880.97 0.2412

80 /4.00E/18 /2.00E/14 4.00E/11 /4.00E/08 2.00E/05 /2.00E/03 3.63E/01 0.5690 1.35 /90.05 1262.75 0.3091

90 8.00E/19 /5.00E/15 1.00E/11 /1.00E/08 5.00E/06 1.00E/04 1.93E/01 0.6605 2.42 /97.95 2317.45 0.3922

100 /7.00E/19 5.00E/15 /1.00E/11 2.00E/08 /1.00E/05 4.80E/03 /3.47E/01 0.5954 1.78 /65.86 1709.44 0.3082

120 3.00E/19 /2.00E/15 5.00E/12 /5.00E/09 3.00E/07 2.40E/03 /3.62E/01 0.6712 3.07 /871.17 2197.03 0.3891

150 2.00E/19 /2.00E/15 6.00E/12 /1.00E/08 1.00E/05 /6.60E/03 1.59E/00 0.6274 3.85 /153.03 3697.67 0.5664

175 1.00E/20 /1.00E/16 7.00E/13 /2.00E/09 3.00E/06 /7.20E/03 5.66E/01 0.6346 5.01 /983.12 4029.18 0.5165

3 10 /5.00E/14 6.00E/11 /3.00E/08 7.00E/06 /9.00E/04 5.27E/02 /1.81E/01 0.9378 3.90 /24.87 3870.13 0.9471

11 /3.00E/14 5.00E/11 /2.00E/08 6.00E/06 /8.00E/04 5.28E/02 /2.68E/01 0.9569 5.20 /46.21 5154.49 0.9255

12 /2.00E/14 3.00E/11 /2.00E/08 4.00E/06 /7.00E/04 4.64E/02 /2.34E/01 0.9445 5.83 /49.80 5782.70 0.9363

13 /1.00E/14 2.00E/11 /1.00E/08 3.00E/06 /5.00E/04 4.19E/02 /2.45E/01 0.9559 7.19 /59.08 7134.32 0.9373

14 /6.00E/15 1.00E/11 /7.00E/09 2.00E/06 /4.00E/04 3.78E/02 /2.35E/01 0.9605 8.34 /70.91 8266.79 0.9439

15 /3.00E/15 6.00E/12 /5.00E/09 2.00E/06 /4.00E/04 3.40E/02 /2.27E/01 0.9638 9.60 /80.99 9519.11 0.9582

16 /2.00E/15 4.00E/12 /3.00E/09 1.00E/06 /3.00E/03 3.00E/03 /1.96E/01 0.9664 11.03 /91.04 10934.97 0.9712

17 /1.00E/15 3.00E/12 /2.00E/09 1.00E/06 /2.00E/04 2.76E/02 /1.94E/01 0.9715 12.25 /101.36 12148.64 0.9659

18 /6.00E/16 1.00E/12 /1.00E/09 7.00E/07 /2.00E/04 2.43E/02 /1.64E/01 0.9738 14.01 /114.95 13890.05 0.9703

19 /3.00E/16 8.00E/13 /9.00E/10 5.00E/07 /1.00E/04 2.17E/02 /2.19E/01 0.9470 16.06 /136.46 15924.54 0.9639

20 /7.00E/17 3.00E/13 /5.00E/10 3.00E/07 /1.00E/04 1.91E/02 /1.85E/01 0.9520 17.28 /150.29 17129.71 0.9755

R2 represents the regression coefficient values. Q represents the value of flowrate at an applied pressure of 1000 units. POPO (Pa) /P6P6a/P5P5a/P4P4a/P3P3a/P2P2a/P1Pa/P0, Flowrate (Pa)/

P1Pa/P0, Q /P1/1000/P0.

S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400 399

Fig. 12. Slope of flowrate vs. grid size at different blockage fractions. Simulations with grid size 40 and above rate for 2-dimensional grids, while

stimulations smaller than this size were for 3-dimensional grids.

Fig. 13. Flowrate vs. grid size at different blockage fractions at an applied pressure of 1000 units. Simulations with grid size 40 and above were for 2-

dimensional grids while simulations smaller than this size were for 3-dimensional grids.

expected and holds irrespective of the grid size or the 5). This observation is in line with the fact that an ideal

fraction of pores blocked. This is similar to the observed simulation would have all grid dimensions as infinite.

trend when calculated cumulative mercury intrusion At low blocked fractions, there are few chances of

volume was plotted against applied pressure (Bryntes- pores with finite resistance being surrounded by

son, 2002). When the least-squares analysis is conducted ‘blocked-off’ pores. Thus all pores having finite resis-

and seven parameters of the polynomial estimated, it is tance can be considered ‘openable’. The asymptotic

observed that the parameter values gradually attain value of FOPO attained in all such cases is near 1 (Figs.

asymptotic values on increasing the grid size (Tables 1/ 4 and 6). As the blockage fraction increases, the

400 S. Jain et al. / Computers and Chemical Engineering 27 (2003) 385 /400

probability of finite- resistance pores being surrounded because theoretically an infinite number of runs are

by ‘blocked-off’ pores is higher and thus, a greater required before presenting any trend.

variation is seen in the asymptotic values of FOPO. This Further work in this field would include extension of

observation is most stark at blockage values within 5% the simulation to the region of Hagen /Poiseulle flow,

of the critical value (Fig. 8). This observation can be where the resistance is inversely related to the fourth

explained by the fact that near critical values there is a power of the radius of the element. The resistance

sharp decrease in the probability of finding a flowpath, beyond the laminar flow region decreases slightly and

the implication being that there is a greater variation in then reaches a constant value at very high flowrates in

the probability of finding a flowpath for a given the turbulent zone. This can be modelled as two separate

configuration. For this to be true, it would be natural flow regions, with elements having different (but con-

to expect a greater variation in the asymptotic value of stant) resistances in each region.

the openable pores. These observations have been

validated by the regression analysis while computing

the parameter values. The R2 trend values indicate that Acknowledgements

there is greater deviation from 1 at blockage fractions

near critical values, particularly at low grid sizes (Tables We are grateful to Dr M.N. Gupta, Senior Manager,

1 /5). As grid size increases the R2 values improve Computer Services Centre, IIT, Delhi, for the generous

indicating that the simulation is closer to that of an allocation of computational time. We would also like to

infinite medium. thank all staff members of CSC, IIT, Delhi, for their

cooperation throughout this project. In particular, we

would like to mention Mr. Gopal Krishen, the system

programmer, and Mr. Gulshan Naveriya, the hardware

5. Conclusions

engineer, for their invaluable assistance.

This simulation is a simplified but innovative way of

dealing with flow through porous media. Using the

References

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Binder, K. (Ed.), Monte Carlo methods in statistical physics (1979).

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