AKTS-Reaction Calorimetry Software



AKTS-Reaction Calorimetry





Introduction

Often, chemical incidents are due to a loss of the reaction control, resulting in runaway process. Many of these incidents can be foreseen and avoided, if an appropriate analysis of thermal process data is performed in the proper way and in due time[1-9]. Chemical process safety is seldom part of university curricula and many professionals do not have the appropriate knowledge to interpret thermal data, collected during the reaction course, in terms of risks. Process safety is often considered as highly specialized matter, thus companies employ specialists in their safety departments. However, safety knowledge is also required, where processes are developed or performed, that is in process development departments and production. Therefore, AKTS[6] has developed a new Reaction Calorimetry software (called 'AKTS-Reaction Calorimetry software') dedicated to 'synthesis' reactions (referred to in the text as 'desired' reactions) and techniques allowing those to be mastered at an industrial scale.

The approach focuses on the dynamic stability of chemical reactors and criteria to be used for the assessment of such stability. The behaviour of reactors under normal operating conditions is a prerequisite for safe operation, but is not sufficient by itself. Therefore, different reactor types can be considered in terms of their specific safety problems, particularly in the case of deviations from their normal operating conditions. This requires a specific approach for any type of reaction kinetics and each reactor type, including a study of the mass and heat balances, which are the basis of safe temperature control. The analysis of the different reactor types and the general principles used in their design and temperature control enable the investigation of the 'desired' and 'undesired' reactions (formation of by-products and thermal decomposition), including the possibility to study the thermal behaviour in cases where the temperature control system fails (adiabatic temperature mode). Such systematic consideration of a broad variety of reaction systems and user friendly software represent the backbone of this new software, in which the techniques used for the optimization of the reactions and assessment of thermal risks are presented in a logical and understandable way, with a strong link to industrial practice.


       

1. MODELING OF 'UNDESIRED' AND 'DESIRED' REACTIONS

1.1 'Undesired' reactions

AKTS-Thermokinetics software (thermal aging & safety versions)[6-9] is currently applied for the thermal hazard evaluation of 'undesired' reactions that may lead to 'thermal runaway' (see red zone of Fig.8.1). This information is very important for the determination of the heat accumulation and temperature of runaway reactions of energetic chemicals under adiabatic and non-adiabatic conditions. The method includes the determination of the key safety parameters such as:

  • Time to Maximum Rate under adiabatic conditions (TMRad) for any chosen starting temperature (important for e.g. the simulation of reactors in case of cooling failure, scale-up);
  • Self-Accelerating Decomposition Temperature (SADT) according to the recommendations of Manual of Tests and Criteria of the United Nations on the transport of dangerous goods (important for e.g. the transport or storage of chemicals).

The following links give an overview of the current versions of AKTS-Thermokinetics software:

1.2 'Desired'reactions

The AKTS-Reaction Calorimetry software is implemented in the same vein as the AKTS-Thermokinetics software. This new software focuses on the investigation of the course of 'desired' reactions (see blue zone of Fig.1.1). It provides chemical and synthesis information as well as kinetic, chemical reaction engineering, calorimetric and thermal safety characteristics of the process. Once implemented, the tool provides a means to infer additional characteristics and behaviour of the examined reactions based on conventional calorimetric measurements. The method will begin with the determination of the kinetic parameters for a given reaction system. These parameters are then used to predict the rate and progress of the 'desired' reactions in different reactor types and sizes under various temperature programs.

Cooling failure

Fig. 1.1 : Cooling Failure Scenario: After a cooling failure, the temperature rises from process temperature to the Maximum Temperature of Synthesis Reaction (MTSR). At this temperature, a secondary decomposition reaction may be triggered. The blue part (left-hand) of the scheme is devoted to the 'desired' reactions zone and the temperature increase to the MTSR in case of failure. In the red zone (right-hand), the temperature increase due to the 'undesired' exothermal decomposition reactions is shown, with its characteristic time to maximum rate.

1.3 Modeling the dynamic behaviour of industrial reactors and assessment of reactor safety

With the new AKTS-Reaction Calorimetry software it is possible to model the behaviour of industrial reactors for all types of the reaction systems and to explore different possibilities of reactor types, their combinations and temperature controls to optimize the investigated reactions and assess the process safety. It provides users with the answers to several questions such as:

  • What is the most appropriate reactor for the required reactions?
  • Which kind of temperature control should be applied?
  • Which conditions (temperature, solvent, residence time, dosing rate, reactor combination, etc.) lead to the best yield and selectivity?
  • Which parameters do have the largest influence on the reaction course in the system?

Modeling of the dynamic behaviour of industrial reactors is possible for (see Fig. 1.2)

  • Any type of reaction kinetics for single- and multistage reactions such as: consecutive, parallel, etc;
  • Any type of reactor: Batch, Semi-Batch, Continuous Stirred Tank, Plug Flow, Microreactor (BR, SBR, CSTR and PFR) and their combinations (e.g. cascade, etc.)
  • Any type of temperature control: isothermal, isoperibolic (constant temperature of the heat exchanger), nonisothermal, polytropic (combining all previous controls) and adiabatic conditions (in case of e.g. cooling failure)

Determination of kinetic parameters of reaction

Fig. 1.2 : System parameters considered in the AKTS-Reaction Calorimetry software: reaction kinetics, type of reactors and temperature control modes, mass and heat balance equations.

The modeling of the reaction course in the adiabatic temperature mode is very important because chemical incidents are very often due to loss of control, resulting in runaway reactions. With the new AKTS-Reaction Calorimetry software, many of these incidents can be foreseen and avoided because an appropriate analysis of thermal process data can be performed in the proper way and in due time. The proposed method for the description of the different types of behaviour, which combines kinetic and chemical engineering principles, is presented in Fig. 1.2. This scheme presents the safety aspects of various reactors with a strong emphasis on temperature control strategies allowing safe processes. All reactor types commonly used in the industry can be analyzed with the different temperature control strategies. For the semi-batch reactor the temperature but also the feed control strategies reducing the accumulation of non-converted reactants are both crucial. In addition, AKTS-Reaction Calorimetry software allows predicting the reaction course of exothermic reactions carried out in continuous reactors (Continuous Stirred Tank, Plug Flow and Micro-Reactors). Another important part is dedicated to the heat balance of reactors. The temperature control requires technical means that may strongly influence operation safety. Therefore, the technical aspects of heat transfer and the estimation of heat transfer coefficients play an important role. Because risk reducing measures are often required to maintain safe operation, such as during the failure of the process control system, the new tool is specifically dedicated to the evaluation of the control of a runaway reaction and the recognition and design of appropriate risk reducing measures. Illustrative examples are presented below.

Illustrative examples

The following examples illustrate the concept and possibilities of AKTS-Reaction Calorimetry software. Displayed examples are based on kinetic parameters arbitrarily chosen for illustration purpose. With the new AKTS-Reaction Calorimetry software such evaluations can be based on kinetic parameters evaluated from the experimental data by applying numerical techniques such as non-linear optimization devoted to the most common calorimetric methods used in safety laboratories. The determination of the kinetic parameters by isoconversional analysis is possible too. In the current illustrative example the following reactions are considered:

  • desired reaction (1) which is the one that should be favored;
  • by-product side reaction (2) and;
  • decomposition (3).

kinetic parameters

Fig. 1.3: Example of kinetic parameters and various reactions occuring in a system

1.4 Heat flow traces

Heat flow traces of any investigated reaction can be gathered by Differential Scanning Calorimetry (DSC) technique or by heat flow calorimeters. The measurements are generally carried out with the sample masses being in the range of mg- or g- scales mainly in non-isothermal (i.e. constant heating rate) or isothermal (i.e. at constant temperature) conditions. The heat flow measurements allow obtaining the overall heat release where each reaction contributes in certain, specific ratio to the total observed heat flow. In the experimental system the kinetic parameters of occurring reactions are evaluated by model-fitting or isoconversional kinetic analysis. This, in turn, enables the simulation of the heat flow signals under any conditions: isothermal, isoperibolic (constant temperature of the heat exchanger), nonisothermal, polytropic (combining all previous controls) and adiabatic conditions (in case of e.g. cooling failure).

Heat flow signals - batch mode - non-isothermal conditions Heat flow signals - batch mode - non-isothermal conditions

Fig. 1.4 :Heat flow signals as obtained by e.g. DSC ('Batch mode') under non-isothermal conditions, heating rate β= 2 Kmin-1, (left) over-stoichiometric: 11 mg of B and 10 mg of A, (right) sub-stoichiometric: 5 mg of B and 10 mg of A.

Heat flow signals - batch mode - isothermal conditions Heat flow signals - batch mode - isothermal conditions

Fig. 1.5 : Heat flow signals as obtained by e.g. DSC ('Batch mode') under isothermal conditions, T=180C, (left) over-stoichiometric: 11 mg of B and 10 mg of A, (right) sub-stoichiometric: 5 mg of B and 10 mg of A.


Batch Reactor isoperibolic 180C

Fig. 1.6 : 'Batch Reactor', isoperibolic, Tjacket=180C.


Semi-Batch Reactor isoperibolic 180C

Fig. 1.7 : 'Semi-Batch Reactor', isoperibolic, Tjacket=180C.


Semi-Batch Reactor polytropic 180C

Fig. 1.8 : 'Semi-Batch Reactor', polytropic with P-regler, Tr,set=180C.


Semi-Batch Reactor polytropic 180C with confidence interval

Fig. 1.9 : 'Semi-Batch Reactor', polytropic with P-regler, Tr,set=180C and cooling failure after 1h.


Continuous Stirred Tank Reactor polytropic 180C

Fig. 1.10 : ' Continuous Stirred Tank Reactor', polytropic with P-regler, Tr,set=180C


Plug Flow Reactor polytropic 180C

Fig. 1.11 : ' Plug Flow Reactor ', polytropic with P-regler, T=180C.


Plug Flow Reactor polytropic 180C

And much more

References

[1] Stoessel, F., Thermal Safety of Chemical Processes: Risk Assessment and Process Design. Vol. 1. 2008, Weinheim: Wiley-VCH Verlag GmbH & Co. KGaA. 374.
[2] Capellos, C. and B.H.J. Bielski, Kinetic systems: mathematical description of chemical kinetics in solution. 1980: R. E. Krieger Pub. Co.
[3] Fogler, H.S., Elements of chemical reaction engineering. 2006: Prentice Hall PTR.
[4]Levenspiel, O., Chemical Reaction Engineering. 3rd ed, ed. J.W. Sons. 1999.
[5]Bejan, A., Advanced engineering thermodynamics. 2006: John Wiley & Sons.
[6]AKTS-Thermokinetics Software Version 3.25 April 2011, Advanced Kinetics and Technology Solutions, http://www.akts.com (AKTS-Thermokinetics software and AKTS-Thermal Safety software).
[7] B. Roduit, W. Dermaut, A. Lunghi, P. Folly, B. Berger and A. Sarbach, J. Therm. Anal. Cal., 93 (2008) 163.
[8]B. Roduit, P. Folly, B. Berger, J. Mathieu, A. Sarbach, H. Andres, M. Ramin and B. Vogelsanger, J. Therm. Anal. Cal., 93 (2008) 153.
[9] B. Roduit, L. Xia, P. Folly, B. Berger, J. Mathieu, A. Sarbach, H. Andres, M. Ramin, B. Vogelsanger, D. Spitzer, H. Moulard and D. Dilhan, J. Therm. Anal. Cal., 93 (2008) 143.

Possibilities of analysis offered


Abbreviations:        
TA: AKTS-Thermal Analysis (Calisto Software)        
TK: AKTS-Thermokinetics Software        
TS: AKTS-Thermal Safety Software        
RC: AKTS-Reaction Calorimetry Software TA TK TS RC
  Possibilities of analysis offered
Temperature modes allowed        
isothermal yes yes yes yes
non-isothermal linear, non-linear, arbitrary heating or cooling rates yes yes yes yes
isoperibolic (various constant oven temperatures) yes yes yes yes
Evaluation of the data collected by the following thermoanalytical techniques at conventional and/or specific conditions:        
Differential Scanning Calorimetry (DSC) yes yes yes yes
Differential Thermal Analysis (DTA) yes yes yes yes
Simultaneous Thermogravimetry & Differential Scanning Calorimetry / Differential Thermal Analysis yes yes yes yes
Pressure monitoring / Gas generation: P and dP/dt yes yes yes yes
TG (m(t)) and DTG (dm/dt) yes yes yes yes
Hyphenated Techniques: TG-EGA (MS or FTIR) yes yes yes yes
Dilatometry / Mechanical Analysis: TMA, DMA yes yes yes yes
Non Destructive Assay: NDA for e.g. Nuclear Waste Characterization (e.g.Setaram LVC-3013) yes yes yes yes
Gas Humidity Monitoring (e.g. Setaram Wetsys) yes yes yes yes
Microcalorimetry (e.g.TA Instruments TAM, Setaram C80, MicroSC and many others) yes yes yes yes
Reaction Calorimetry (e.g. Mettler RC1, Setaram DRC, HEL Simular, ChemiSens CPA 102, 202 and many others) yes yes yes yes
Thermal Conductivity of liquids and solids (e.g. C-Therm TCI) yes yes yes yes
Adiabatic Data (THT ARC, Fauske VSP, Omnical DARC and many others) yes yes yes yes
Additional Thermal hazard data: Radex, Sedex, Sipcon (Grewer, Ltolf, Miniautoclave, Hot storage test), CO-Monitoring and A16-Test, Deflagration-Test yes yes yes yes
Data collected discontinuously by e.g. HPLC with only few points for each temperature yes yes yes yes
Simultaneously collected data from the same or different instruments and units as e.g. yes yes yes yes
Heat flow DSC (W) and reaction calorimetry data of RC1 (W) yes yes yes yes
Heat flow DSC (W) and mass loss TG (mg) yes yes yes yes
Heat flow DSC (W) and temperature T(C) and pressure P(bar) in adiabatic conditions (e.g. ARC) yes yes yes yes
Features offered        
Subtraction of experimental base line (blank) yes yes yes yes
Reconstruction of the "under peak" base line (BL) for reaction rate data e.g DSC, DTA, DTG, etc. yes yes yes yes
Baseline types considered: Sigmoid, Tangential Sigmoid, Linear, Horizontal First Point, Horizontal Last Point, Horizontal, Staged, Spline & Polynomial with variable order, Tangential First Point, Tangential Last Point yes yes yes yes
Possible adjustments of temperature onset and offset yes yes yes yes
Baseline Subtraction with or without normalization (setting the integration value of the signal to one) yes yes yes yes
Smoothing data (allows the user to smooth partially or entirely a curve. Methods: Savitzky & Golay or Gaussian) yes yes yes yes
Custom Interpolation and Spikes Correction (designed to interpolate a portion of the signal to remove the bad or noisy data points). Interpolation modes: Straight line, Horizontal, tangential first or last points, Spline or Polynomial with variable orders yes yes yes yes
Dragging Data Points (for moving a data point in order to manually smooth the noisy part of the signal) yes yes yes yes
Removing Vertical Displacement (Signal Step) (allows the user to bring the zone of displacement to the same level as the left limit point) yes yes yes yes
Cutting externals, separate points, internal fragments (allows the user to cut a part of a signal which is not required) yes yes yes yes
Building complementary responses (integral from derivative and vice versa) yes yes yes yes
Derivation with adjustable "Derivative Filter" (the derivative of a curve at a certain point is the slope of the tangent to the curve at that point) yes yes yes yes
Integration (generates the integrated curve of a subtracted or normalized subtracted signal) yes yes yes yes
Viewing data in form of over-all conversion α(t) or dα(t)/dt yes yes yes yes
Viewing data in original form (Q(t), dQ/dt, m(t), dm/dt) raw mass or heat data considered instead of reaction extent α yes yes yes yes
Deconvolution and/or Temperature Adjustment by Inverse Filtering of DSC, heat flux or any type of thermoanalytical data (allows the user to consider the time constant of the temperature sensor in order to reconstruct the real response of the sample on the temperature change) yes yes yes yes
Automatic unit management by changing axis units: from e.g. W to mW, mW, Cal/s, mCal/s, mCal/s (and/or normalization: e.g. W/g, W/mol, etc.) yes yes yes yes
Customizable axis unit menu with any signals of user defined units: e.g. count/g, mg/ml, etc. yes yes yes yes
Automatic unit management by signal derivative and/or integral: e.g. J, W or K, K/s or K/min, etc. yes yes yes yes
Peak separation based on the application of Gaussian and/or Fraser-Suzuki (asymmetric) types signals (Position; Amplitude; Half-width; Asymmetry) yes yes yes yes
Thinning out data (reducing number of points without loss of information) yes yes yes yes
Statistical analysis of results of parallel runs via Customizing Equation (allows the user to apply a mathematical formula to one or more signals) yes yes yes yes
Heat capacity determination via two methods: Continuous Cp or Cp by Step (Both methods with or without reference) yes yes yes yes
Phase transition parameters determination yes yes yes yes
Glass transition (Tg) determination according to IUPAC procedure yes yes yes yes
Thermal conductivity determination of both solids and liquids yes yes yes yes
Converting to Natural Logarithm (especially useful when addressing the exponential Heat Flow signals obtained during isothermal studies) yes yes yes yes
Crystallinity evaluation of semi-crystalline materials yes yes yes yes
Oxidation Induction Time calculation based on the ISO 11357-6 norm yes yes yes yes
Purity determination calculated with Van`t Hoff equation yes yes yes yes
Setting Signal to Zero (allows the user to set to zero on the Y-axis the value of a selected point of a signal) yes yes yes yes
Slope Correction (adjusting the slope of a signal to remove its drift for a better presentation) yes yes yes yes
Temperature Correction (allows calibration of the apparatus to adjust the measured and the real temperatures of the sample) yes yes yes yes
Temperature Segmentation (generates from an experimental temperature curve a new temperature profile built up from an arbitrarily chosen number (between 1 and 2000) of segments) yes yes yes yes
TMA-True and Average Alpha and TMA Correction yes yes yes yes
Data Loading (Importing data in the form of ASCII files from files created by any type of apparatus via general interface yes yes yes yes
User Rights Management (Controls access to the software's features. The administrator can create the list of the users and decide about their rights) yes yes yes yes
Managing the Connection to the Database in which the data are stored in "ressource.adb" file yes yes yes yes
Deletion Management (allows to definitively remove zones and experiments (single or series) stored in the database) yes yes yes yes
Customizing Menus (to change the visible icons shown on the toolbars) yes yes yes yes
Copying Signals, Moving Axes, Merging Axes, Scrolling, Zooming, Magnifying Glass Option, Autoscaling, Cursor Tool, . yes yes yes yes
Chart Size Adjustment, Selecting Default Temperature, Merging Multiple Signals yes yes yes yes
Drag-and-drop a signal (from treeview to chart (and vice versa), from chart to chart, from treeview to treeview) yes yes yes yes
Saving and Loading Macros (recorded actions performed by the user to be applied again quickly) yes yes yes yes
Exporting Chart (available formats: *.png, *.gif, *.bmp, *.jpg, *.emf, automated exportation to MSWord) yes yes yes yes
Exporting Points (with or without interpolation, *.txt and *.csv, Excel *.xls) yes yes yes yes
Customizing Chart: Background, Border and Margins, Legend, Titles, Themes, Axes, Series, Adding and Customizing Notes and Images, etc. yes yes yes yes
Supported languages and translation for all Calisto features: English, French, Chinese yes yes yes yes
Types of kinetic analyses supported        
Isoconversional (model-free) kinetic analysis   yes yes yes
Custom arbitrary chosen formal kinetic models and reaction rates introduced manually   yes yes yes
e.g. da/dt =1e9 * exp(-100000/8.314/(T+273.15)) * (1-a)^1 + 1e10 * exp(-100000/8.314/(T+273.15)) * (1-a)^2*a^0.5   yes yes yes
Formal one- or multi-stage model-based kinetic analysis for discontinuously collected data   yes yes yes
Formal one- or multi-stage and concentration model-based kinetic analysis       yes
Data types and their combinations used for kinetic evaluation        
Discontinuous data composed from only few points (sparse data points, e.g. GC, HPLC data collected e.g. at three temperatures only)   yes yes yes
Continuous data:   yes yes yes
Tr-controlled data   yes yes yes
heat flow (e.g. DSC)   yes yes yes
pressure P (dP/dt) data   yes yes yes
mass loss and its rate (TG, DTG)   yes yes yes
all other thermoanalytical data collected continuously such as TG-EGA, TMA, etc.   yes yes yes
all microcalorimetric data such as TAM, C80, etc.   yes yes yes
non-isothermal - set of runs at various heating rates   yes yes yes
isothermal - set of runs at various temperatures   yes yes yes
set of runs at various heating rates and temperatures (combination of non-isothermal and isothermal data)   yes yes yes
Adiabatic data (e.g. THT ARC, Fauske VSP, Omnical DARC)     yes yes
Tj-controlled data (isoperibolic) and cascade controlled (PID controller) data of reaction Calorimetry (both batch or semi-batch) (e.g.: Mettler RC1, Setaram DRC, HEL Simular, ChemiSens CPA 102, 202 and many others)       yes
Combination of Tr-controlled data of different types (e.g. DSC and TG data)   yes yes yes
Combination of Adiabatic and Tr-controlled data (e.g. ARC and DSC for calculation of the kinetic parameters) for determination of safety hazard indicators (e.g. TMRad24, SADT)     yes yes
Combination of Tr- and Tj-controlled data for thermal safety and process optimization purpose (e.g. DSC and Mettler RC1)       yes
Methods for estimation of the kinetic parameters        
Arrhenius-type dependence of the reaction rate on temperature   yes yes yes
Linear optimization suitable for single stage models   yes yes yes
Non-linear optimization; applicable to data collected discontinously (sparse data points)   yes yes yes
Model ranking (Akaike's Information Criterion (AIC), Bayesian Information Criterion (BIC) and weighted scores (w)) for comparing and discriminating best kinetic models based on information theory   yes yes yes
Non-linear optimization method; applicable to complex multi stage models       yes
Simulation of thermal behavior in mg, kg and ton scales        
Temperature profiles applicable for thermal behavior predictions        
Isothermal   yes yes yes
Non-isothermal   yes yes yes
Stepwise   yes yes yes
Modulated temperature or periodic temperature variations   yes yes yes
Rapid temperature increase (temperature shock)   yes yes yes
Real atmospheric temperature profiles for investigating properties (50 climates by default with yearly temperature profiles with daily minimal and maximal fluctuations)   yes yes yes
Customized temperature and humidity profiles: possibility to compare the reaction progress of substances at any temperature and relative humidity (useful in combination with datalogger)   yes yes yes
NATO norm STANAG 2895 temperature profile: Zones A1, A2, A3, B1, B2, B3, C0, C1, C2, C3, C4, M1, M2, M3   yes yes yes
Specific features        
Extended option for High Sensitivity Isothermal Heat Flow Microcalorimetry (e.g. TAM data of propellants, surveillance of ammunitions, quality control) allowing to calculate the kinetic parameters from long term isothermal data for very precise lifetime prediction applying data collected during the first percent of degradation   yes yes yes
Sample Controlled Thermal Analysis: possibility to optimize temperature program in such a way that it allows obtaining the value of the constant reaction rate set by the user (allows creating temperature profiles for achieving e.g. TGA-curves with constant mass loss rates or DSC-curves with rate controlled heat release (or consumption))   yes yes yes
Combination of Tr-controlled data e.g. TG & DSC/DTA & MS data in multi-projects for simultaneous comparison of mass loss, heat flow and volatiles species evolution   yes yes yes
Bootstrap method for evaluation of prediction band (e.g. 95, 97.5 or 99 % confidence intervals), particularly important for long-term predictions (e.g. stabilizers in propellants, vaccines, etc.)   yes yes yes
Heat Accumulation, Thermal Runaway and Explosion     yes yes
Simulation of transient heat conduction systems such as thermal explosion in solids (this analysis considers the variation of temperature with time and position in one- and multidimensional systems)     yes yes
Simulation of lumped systems such as thermal explosion in low viscous liquids (this analysis considers that the temperature of a body varies with time but remains uniform throughout at any time)     yes yes
Influence of packaging geometry, material properties and insulations in simulation of the storage of dangerous materials     yes yes
Infinite slab     yes yes
Infinite axis-symmetrical cylinder     yes yes
Limited cylinder with given H/D ratio (H:height, D:diameter) and flat lids (e.g. drums, containers,etc.)     yes yes
Sphere (application of volume equivalent sphere radius and surface-to-volume ratio S/V, useful for the characterization of any package regardless its specific shape and size)     yes yes
Comparative thermal explosion analysis (e.g. cylinder with given H/D ratio vs sphere with equivalent surface-to-volume ratio S/V)     yes yes
Others geometries (after exportation of the kinetic parameters into codes like Abaqus, Ansys dedicated for the more complex geometries)     yes yes
Inert shell and partitions, multilayer packaging materials (different layers of insulation with different thicknesses)     yes yes
Different properties for separate part of an object     yes yes
Possibility of considering temperature dependence of physical properties     yes yes
Export of material data properties from database (with possible customization of the material property list)     yes yes
Heat sources in an object     yes yes
Possibility of application of specific kinetic parameters for separate parts of an object     yes yes
Heat-generated by a reaction and or non-reactive heat sources     yes yes
Time-dependent boundary conditions:     yes yes
1st kind - Prescribed temperature at the surface (Dirichlet condition)     yes yes
2nd kind - Heat flux at the surface (Neumann condition)     yes yes
3rd kind - Heat transfer at the surface (Newton law, convective heat transfer, mixed boundary conditions)     yes yes
Determination of hazard indicators     yes yes
Time to Maximum Rate under adiabatic conditions (TMRad) for any chosen starting temperature     yes yes
Safety diagram: runaway time as a function of process temperature under adiabatic conditions (TMRad = f(T))     yes yes
Automatic determination of the starting temperatures corresponding to TMRad of 7 days, 24h, 8h and 4h     yes yes
Self heat rate curves dT/dt, dQ/dt and dalpha/dt (dP/dt possible in combination with e.g. ARC data for pressure/gas generation and ventsizing calculations)     yes yes
Influence of the different Phi factors (Phi=1 and Phi>1) on the TMRad and on dT/dt, dQ/dt, dalpha/dt and dP/dt     yes yes
Total energy release under adiabatic conditions     yes yes
Total pressure release under adiabatic conditions (possible in combination with e.g. ARC data)     yes yes
Temperature corresponding to ARC detection limit such as 0.02 K/min for any Phi factors     yes yes
Automatic determination of the Self-Accelerating Decomposition Temperature (SADT) according to the recommendations of Manual of Tests and Criteria of the United Nations on the transport of dangerous goods     yes yes
Automatic determination of the critical hot discharge temperature 'Tin' in e.g. a container or critical surrounding temperature 'Tout'     yes yes
Automatic determination of the critical radius 'r' of e.g. a container and the critical thickness 'd' of an insulation layer of such a container     yes yes
Determination of the relationship between the input factor Xi (thermal conductivity, density and specific heat) and the output Y (time to thermal explosion) for identifying the physical property of a material (chemical or packaging layer) which will mostly influence the time to thermal explosion     yes yes
Setting of time steps, spatial mesh and numerical precision and computation speed     yes yes
Variable adaptive time step     yes yes
Uniform and Non-uniform spatial mesh     yes yes
Second order accuracy in both space and time and numerical stability even for large time steps (to ensure high precision and decreases by orders of magnitudes the calculation time)     yes yes
Display of results     yes yes
Evolution of the temperature profile T(t) and reaction progress a(t) in the cross-section or in a selected point of an object     yes yes
Temperature and conversion distribution on isolines (2-D) and/or 3-D graphs     yes yes
Animated isolines (2-D) and/or 3-D views of both temperature and reaction progress distribution     yes yes
Chemical reactors considered       yes
Batch       yes
Semi-Batch       yes
Continuous Stirred Tank Reactor (CSTR)       yes
Plug-Flow (PFR)       yes
Cascade of reactors including       yes
Stream (continuous or discontinuous with or without dosing conditions for optimization of feed rate dosing profile)       yes
Mixing       yes
Splitting       yes
Heating       yes
Temperature modes       yes
Adiabatic       yes
Tr-control       yes
Tj-control (isoperibolic)       yes
Cascade control (PID controller)       yes
Customizable temperature profiles (isothermal, non-isothermal, stepwise, own profile, etc.)       yes
Process Flow Diagram (PFD) modules for an easy saving of various reactor types       yes
Process optimization (e.g. adjustment of the best feed or temperature profiles for maximum yield and selectivity)       yes
Specific process control (process parameters (e.g. feed or temperature) can be constraint to remain below or above some critical values at all time during the reaction for achieving inherent safety process)       yes