Professional Documents
Culture Documents
Data Sheet Thermokinetics3
Data Sheet Thermokinetics3
Data Sheet Thermokinetics3
Two versions are available: Thermokinetics Basic (for single-step reactions and model-
free analysis) and Thermokinetics Professional (offering the complete software functionality)
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.
1 |5
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)
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 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
2 |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 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)
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
4 |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)
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
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
5 |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