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Technical Data Sheet: Thermokinetics 3

Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)

At a Glance – Highlights of Thermokinetics 3

Thermokinetics is the software for studying chemical kinetics (reactional kinetics). It investigates
the reaction rates of chemical processes depending on time and temperature.
Purpose Thermokinetics software features a unique model-based method that allows for analysis of
multi-step processes, determination of a kinetic model and predictions as well as optimizations
based on this model.
Professional version only: The software determines kinetics model including
 Number of reaction steps
 Step contribution to the total effect
Kinetic analysis Parameters for each step:
 Reaction type
 Activation energy
 Reaction order
Based on the created kinetic model, the software simulates the reaction rate and conversion for
Predictions user-defined temperature programs. This allows for prediction of sample properties for tempera-
ture conditions, which differ from the conditions originally used during the measurement(s).
The Thermokinetics software can optimize the temperature program in order to achieve the
Optimization desired system behavior such as constant conversion rate or given rate of production of the final
product.

System Requirements, General Data of the Software

Operating system Microsoft® Windows®7, Windows®8, Windows®8.1, Windows®10 – 32 bit or 64 bit

Application language English

Integrated help system Context-sensitive, browser-style HTML help interface


Desktop PC, laptop or Tablet PC; Intel® Core i3 processor, 4 GB RAM, hard disk space 20 GB,
Minimal hardware requirements
display 1440 x 1050
Software delivery Internet download. CD is available as paid option

Online updates Search for free software updates online

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Microsoft® and Window®s are registered trademarks of Microsoft Corporation in the United NETZSCH-Gerätebau GmbH
States and/or other countries. Wittelsbacherstraße 42 ∙ 95100 Selb ∙ Germany
Intel is a trademark of Intel Corporation or its subsidiaries in the US and/or other countries. Phone: +49 9287/881-0 ∙ Fax: +49 9287/881505
at@netzsch.com ∙ www.netzsch.com
Technical Data Sheet: Thermokinetics 3
Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)

Data for Analysis (Basic and Professional)

 TGA
 DTA
 DSC
 DIL
Data type for kinetic analysis  EGA
 Rheology
 DMA-E’
 Pressure
 Temperature increase
Number of measurement data Up to 16 measurements per analysis
Data import can be done using ASCII format. Data should contain either three columns (time,
Import temperature, signal) or, alternatively, two columns (time and signal or temperature and signal)
and the value of the heating rate.
 Linear
 Horizontal area proportional
 Tangential area proportional
Baseline types  Horizontal left starting
 Horizontal right starting
 Zero
 Bezier
DSC Correction Correction of DSC data regarding thermal resistance and time constant.

Model-Free Methods (Basic and Professional)

Model-free analysis allows to find the activation energy of the reaction without assumption of a
Definition
kinetic model.
 Friedman
Conversion-dependent
 Ozawa-Flynn Wall (OFW)
methods
 Kissinger-Akhira-Sunose (KAS)
 Graph (log (heating rate) or log dx/dt versus 1000/T)
Results for conversion-
 Energy plot
dependent methods
 Table of activation energies and pre-exponential factors
 ASTM E698
Methods based on a single
 ASTM E2890
conversion
 ASTM E1641
Results for single conversion  Graph (log (heating rate) versus 1000/T)
methods  One value of the activation energy and one value of the pre-exponential factor

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Microsoft® and Windows® are registered trademarks of Microsoft Corporation in the United NETZSCH-Gerätebau GmbH
States and/or other countries. Wittelsbacherstraße 42 ∙ 95100 Selb ∙ Germany
Intel is a trademark of Intel Corporation or its subsidiaries in the US and/or other countries. Phone: +49 9287/881-0 ∙ Fax: +49 9287/881505
at@netzsch.com ∙ www.netzsch.com
Technical Data Sheet: Thermokinetics 3
Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)

Model-Based Methods for Single-Step Reactions (Linear Regression – Basic and Professional)

Automatic determination of the best reaction type and statistical comparison of all reaction
Automatic determination
types tested.
Kinetic models Single-step: 1 model
 Reaction of 1st order
 Reaction of n-th order
 Two-dimensional phase boundary
 Three-dimensional phase boundary
 One-dimensional diffusion
 Two-dimensional diffusion
 Three-dimensional diffusion Lander’s type
 Three-dimensional diffusion Ginstling-Brounsthein type
 Prout-Tompkins equation
 Expanded Prout-Tompkins equation (na)
Reaction types  Reaction of 1st order with autocatalysis by X
 Reaction of n-th order with autocatalysis by X
 Two-dimensional nucleation
 Three-dimensional nucleation
 n-dimensional nucleation according to Avrami-Erofeev
 1-dimensional diffusion accordong to Fick’s law
 3-dimensional diffusion according to Fick’s law
 Reaction with inhibitor
 m-th order reaction with positive equilibrium temperature
 m-th order reaction with negative equilibrium temperature
 Power law of n-th order
 Modelling of reactions with diffusion control, containing variation of the glass transition dur-
ing a curing reaction. Fit of the dependence of Tg versus conversion by both the exponential
Models with diffusion control
model and the model according to di Benedetto.
 Calculation of TTT diagram
 Possibility to select one of 8 weighing functions in order to get the best fit for the data-con-
taining curve (e.g., higher weighing of the data at the lower or upper end of the curve).
Calculation settings  Number of points for calculation
 Relative and absolute accuracy for integration of differential equations
 Select one of 6 solvents for integration of differential equations
Parameters for each step:
 Reaction type
Kinetic results
 Activation energy
 Reaction order
 Correlation coefficient
 Sum of the squares of deviations
 Mean residual
Statistical results  t-value
 Durbin-Watson value
 Durbin-Watson test
 F-test for fit quality

3 |5
Microsoft® and Windows® are registered trademarks of Microsoft Corporation in the United NETZSCH-Gerätebau GmbH
States and/or other countries. Wittelsbacherstraße 42 ∙ 95100 Selb ∙ Germany
Intel is a trademark of Intel Corporation or its subsidiaries in the US and/or other countries. Phone: +49 9287/881-0 ∙ Fax: +49 9287/881505
at@netzsch.com ∙ www.netzsch.com
Technical Data Sheet: Thermokinetics 3
Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)

Model-Based Methods for Multi-Step Reactions (Non-Linear Regression – Professional Only)

The Thermokinetics Basic version allows just analyzing one-step kinetic processes. However,
Multi-step analyzing engine approximately 95% of all chemical reactions are multi-step reactions. This requires the multi-step
analyzing engine of the Thermokinetics Professional software.
The model-based kinetic analysis is based on 79 models which include up to six-step processes
Unique features and in which the individual steps are linked as independent, parallel, competing or following.
Multi-step models can describe the reversing reactions or processes with inhibitor.
 Single-step: 1 model
 Double-step: 8 models
 Triple-step: 18 models
Kinetic models
 Four-step: 21 models
 Five-step: 16 models
 Six-step: 15 models
Each individual reaction step in each model an be one of 21 reaction types (see model-based
Reaction types
methods for single-step reactions).
Software determines the kinetic models including
 Number of reaction steps
 Step contribution to the total effect
Kinetic results Parameters for each step:
 Reaction type
 Activation energy
 Reaction order
 Correlation coefficient
 Sum of the squares of deviations
 Mean residual
 t-value
Statistical results
 Durbin-Watson value
 Durbin-Watson test
 F-test for fit quality
 F-test for number of steps

Predictions (Basis and Professional)

 Conversion curves as a function of time with temperature as parameter


Isothermal predictions,  Isoconversional curves with degree of conversion as parameter
single-step only  Tabular output of the reaction rate and the time for half of conversion as a function of
temperature
 Signal curves as a function of time with temperature as parameter (with selectable
temperature)
 Partial reaction curve as a function of time with temperature as parameter
Isothermal prediction, single  Tabular output of the time as a function of partial reaction with temperature as parameter
und multiple step  Concentration over time of the formal reactants with temperature as parameter
 Final product over time with temperature as parameter
 Tabular output of the time as a function of conversion with temperature as parameter
 Curves as a function of time with temperature as parameter
Time-Temperature-Transition (TTT) diagram is used for the description of the isothermal curing
TTT diagram
behavior of thermoset resins.
Temperature program consists of one or several temperature segments of the following types:
 Isothermal
User-defined temperature  Dynamic
program for prediction  Isothermal with daily temperature oscillations
 Dynamic with daily temperature oscilliations
 Segment oscillations of user-defined amplitude and duration
The user should input the temperature program and the software will make a simulation of the
system behavior. The following values can be simulated:
 Measurement output (signal)
Results of prediction according
 Partial reactions
to the user-defined temperature
 Partial mass loss
program
 Partial area, etc.
 Concentration of the reactants
 Reaction rate for individual reaction steps

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Microsoft® and Windows® are registered trademarks of Microsoft Corporation in the United NETZSCH-Gerätebau GmbH
States and/or other countries. Wittelsbacherstraße 42 ∙ 95100 Selb ∙ Germany
Intel is a trademark of Intel Corporation or its subsidiaries in the US and/or other countries. Phone: +49 9287/881-0 ∙ Fax: +49 9287/881505
at@netzsch.com ∙ www.netzsch.com
Technical Data Sheet: Thermokinetics 3
Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)

Optimization (Basics and Professional)

Goal: Finding of the temperature program for a given system behavior (optimization). This is
a typical problem for the production process when the suitable temperature program for an
optimal production time and an optimal product quality has to be developed. Without
Thermokinetics software, it is necessary to make an adjustment of the temperature program and
Condition for optimization to measure several times hoping to achieve the expected signal curve (trial and error). The soft-
ware saves time and finds such a temperature program:
 for a given reaction rate
 for a given output signal
 for a given rate of final product production
 Temperature program
 Measurement output (signal)
 Partial reactions
Results of optimization
 Partial mass loss
 Partial area, etc.
 Concentration of the reactants

File Operations, Graphics and Export

Presentation of data in graphical format having X-axes as temperature, time, logarithm of time,
Graphical presentation of data square root of time, Y-axes in absolute scale, relative scale from minimal to maximal value for
and results each curve, in differential (DSC, DTG) or integral (conversion, TGA) view. ARC can be presented in
TMR view.
 Set color and type for each data curve
 Set color and font for graphical text and for report text
 Add grid
Graphical options
 Add legend
 Add kinetic model
 Add arbitrary text to the graphics
For all data, analysis results, predictions and optimization, the following operations are enabled:
 ASCII export of results, including measured data and simulated curves as well as activation
Export energies and pre-exponential factor for model-free analysis
 Copy graphics to clipboard
 Save graphics as a picture in EMF, JPEG and BMP format

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Microsoft® and Windows® are registered trademarks of Microsoft Corporation in the United NETZSCH-Gerätebau GmbH
States and/or other countries. Wittelsbacherstraße 42 ∙ 95100 Selb ∙ Germany
Intel is a trademark of Intel Corporation or its subsidiaries in the US and/or other countries. Phone: +49 9287/881-0 ∙ Fax: +49 9287/881505
at@netzsch.com ∙ www.netzsch.com