Safer chemistry - Better

TSS structure


TSS system can be divided into THREE groups. Here is the flowchart explicating TSS structure:


Main Features of the TSS components

Group I. Applications for data processing:

ADaExpert® , TDPro® and RCPro® are powerful tools for processing of experimental data for kinetics evaluation.
These tools implement CISP proprietary data processing methods. ADaExpert, TDPro and RCPro can be used as
the standalone programs in such fields as kinetics of chemical processes, study of thermal decomposition,
and study of physical properties.





Type of experiment supported

  Pseudo-adiabatic ca-
       lorimeters (Accelera-
Rate Calorimeter
       (ARC), VSP, RSST,
       DEWAR, others.)

  Non-adiabatic calori-
       meters with pressure

Various thermoanalytical experiments (DSC, TDA, TG, combined technique, etc.)


Reaction calorimetry, data can include:
   thermal responses
        (heat, heat release
        rate, temperature)


Unique data processing methods

NEW! Evaluation of simple               kinetics
NEW! The unique advanced
method for thermal inertia

NEW! Approximate calculation
        of adiaba
tic TMR as
        function of

NEW! The Vent Sizing based
        on Leung and 
ISO 4126

  Consideration of
      thermal expansion of

      a sample bomb and
      its contents

Consideration of on
      tem­perature depen-
      dent sample and
      bomb heat capacities
      when calculating
      thermal inertia and
      heat production

  Processing of non-
      adiabatic data contai-
      ning pressure

 Determining vapor
     pressure (choice
     between August and
     Antoine equations);
     calculating gas pro-

    Deconvolution of
       DSC data (
       tion of dynamic
       distortions due to
       thermal inertia)

    Reconstruction of
       correct sample

    Statistical analysis
       of results of paral-
       lel runs

NEW! Estimating energy
        accumulation                       (preliminary hazard

     Deconvolution of
       heat release rate  
         data (correction of
         dynamic distortions 
         due to thermal 
   Determining vapor
         pressure (choice                   between August
         and Antoine equa-
   Calculating gas
   Processing of


 Group II. Applications for Kinetics evaluation



ForK® and DesK® are unique state-of-the-art programs intended for solving two main problems of reaction kinetics:

1. creation of a kinetic model of a chemical reaction on the basis of experimental data,
2. simulation of a process or products behavior .

General characteristics:

Highly efficient numerical methods for integration of differential equations and non-linear optimization
Simultaneous use of several experimental data sets for kinetics evaluation; each data set may correspond to its own type of experiment and temperature mode
Investigation of the uniqueness of the found set of kinetic parameters
Import of experimental data from ADaExpert/TDPro/RCPro, manual load


Automated determination of adiabatic Time to Maximum Rate (TMR) and Thermal Stability Analysis




Reactors supported

 Well stirred BATCH

 Plug Flow Reactor; Continuous stirred tank;  BACTH and semi- BATCH are available as  specific cases

Thermal modes


Heat exchange with the environment (with time-dependent parameters)

Forced temperature mode (sample and environment temperatures coincide)

 Fire exposure (defining external time-dependent heat flux)

Type of a kinetic model

 Conversion-based complex multi-stage
 formal models

 Concentration-based complex multi-stage
 multi-component descriptive kinetic models

Model design

 Friendly method for creation of complex multi stage models doesnt require programming

Properties required

 Cp(T), Antoine equation for vapour P

Molar mass, Cp(T), density(T), Antoine equation for vapour P.
Internal property data bases
Link to MIXTURE software

More about formal models.

A complex multi-stage model may include several independent, parallel and consecutive
stages, reversible stages and branched pathways are also available, as it is demonstrated
by the pattern


 A stage can be presented by any of the following equations:

The kinetic model

is supplemented with the appropriate initial conditions and the responses equations: 


 New original model is available in the latest version of ForK. It allows taking into account slow
       reaction in the solid substance, its melting and appearance of liquid phase in which reaction is
       much faster and proceeds till completion. As opposed to the conventional methods of melting
       simulation the model of the melting stage used in ForK is based on the physical model of the event. 


IsoKin - model-free kinetics.

Recently new member of TSS had been added. This is the IsoKin® program designed for
creation of the so-called model-free kinetics. IsoKin may be useful for preliminary
analysis of thermoanalytical data as well as for fast approximate solution of some practical

  Group III.

• Applications for explosion simulation

ThermEx® and ConvEx® are the unique analog-free program packages intended for analyzing the possibility of thermal explosions at production, application, storage, or transportation of unstable chemical products. ThermEx and ConvEx help in prediction, assessment and monitoring of thermal hazards by direct numerical simulation.
They provide:

 Determination of critical conditions (package size, ambient temperature, induction period.) for complex reacting systems

   Automated search of Critical Temperature and Self Accelerating Decomposition Temperature (SADT)

  Analysis of accidental scenarios (a fire, etc.)

LIBDevelopment of thermal explosion in a car LIB pack (see CISP Newsletter #10)


......Features... ................ThermEx.Package................ ....................ConVex..Package.......................
Substance Solid Liquid
Heat transfer Thermal conductivity Thermal conductivity and natural convection
Type of kinetic model Formal models, imported from ForK or created manually  Formal models, imported from ForK
 Descriptive models; imported from DesK
Possibility is foreseen for manual creation of formal or descriptive models
Geometry  Infinite cylinder, slab and sphere
 Barrel, variety of lids
 Rectangular box, stack of boxes 
 Complex User-defined geometry
 Shell (container) and inert partitions 
 tank-track (tank-wagon)
 Shell is available 
Simulation of pressure rise Available for a barrel and a box; pressure of gas products is estimated Total pressure of vapour and gas products is calculated

Time-dependent boundary conditions (BC) can be set on each surface of a container separately:

BC of the 1st kind (Surface temperature); BC of the 2nd kind (Heat flux on a surface);BC of the 3rd kind
(Heat exchange with the environment)


  • Software for Reactivity Rating - ReRank

ReRank® - is the first commercial software intended for Reactivity Rating of individual substances and mixtures.

General features:

 ReRank gives a convenient and reliable method for comparative analysis of substances

 ReRank meets the National Fire Protection Association NFPA (USA) requirements for determining the
Reactivity Rating Number
(Nr) of chemical products

 Application of the new alternative method for the Nr determination based on calculation of maximum
energy release (Maximum Power Density, MPD). in the course of exothermic reaction at a constant
temperature. This provides a safer estimate compared to the standard NFPA method

 Automated determination of adiabatic Time to Maximum Rate, TMR,

 Analysis of Thermal Stability by calculating the Time to certain Conversion Limit, TCL.


   • Software for design of inherently safer Processes - InSafer



 InSafer® is intended for optimisation and design of inherently
safer chemical processes.

The software doesn’t have any commercial analogs. The optimisation is aimed at finding
an operational mode providing an inherently safer process,
i.e. a process which is as safe as possible
under normal operating conditions and in case of an accident.

The most efficient numerical methods for
       integration and non-linear optimization

The choice of different criteria that take into  
       account both process safety and feasibility.

There are simple methods for defining control
       variables that are to be optimized. 

        CISP proprietary unique method for stability
       analysis of operation mode of a transient proces

      • Software for Runaway simulation and Vent sizing - BST

The batch stirred tank program, BST®, is designed for simulation of physical and chemical processes in well-stirred batch tanks utilizing emergency relief systems. With simulation of accident dynamics, BST helps in selection of proper size of a vent system that prevents tank bursting in case of a runaway reaction. BST is based on DIERS methodology of gas-liquid mixture flowing out of the tank.

BST modelling facilities are:

 Complex multi stage formal or descriptive kinetic models imported from ForK or DesK

 Tanks: sphere, vertical &horizontal cylinder

 Time-dependent heat exchange with environment

 Multi sectional vent liine(up to 256 elements)



          Flow models:

                           tank:    bubble, churn turbulent, or foam;

        vent system:    one phase; two-phase homogeneous equilibrium or frozen for nozzle;     homogeneous  equilibrium or non-equilibrium for pipes.


BST is linked to the MIXTURE software, which provides reliable calculation of properties of ideal and
non-ideal liquid and gas mixtures depending on their compositions and temperature.

  BST is the main part of the BST program package which comprises also MIXTURE and VENT


  • Software for calculation of two-phase flow along the pipeline

VENT® is designed for calculation of steady -state two-phase flow along a multi-segment pipeline.

  The pipeline can contain up to 256 hydraulic elements;

    straight pipes,
    elbows, expanders, contractors,
    valves and rupture disks.

  Every element is described by the appropriate set of parameters.

VENT supports two types of flow models in a pipeline:
    one- or two-phase homogeneous equilibrium or frozen for nozzle;
    homogeneous equilibrium or non-equilibrium for pipes.

  Vent is linked to the MIXTURE software which provides calculation of necessary physical properties of
  gas-liquid mixtures.

  VENT can be used as the module of the BST package and as the standalone application

   Software for evaluation of physical properties - MIXTURE  

MIXTURE® is a powerful and convenient tool for evaluation of physical properties of liquid and gas multi-component
non-ideal mixtures.

 Non-ideality of liquid mixtures can be taken into account during calculation of vapor pressures. Component
activity coefficients are determined by the modified UNIFAC method.

  MIXTURE has an internal data base containing properties of 400 substances.

  Complete compatibility with other TSS applications (DesK-Pro, ConvEx, BST, InSafer)

 MIXTURE provides access to data from commercial databases such as DIPPR 801 and PPDS.


New monograph "Thermal hazards and thermal safety of energetic materials, chemical processes and objects.
" by  A. Benin and A. Kossoy
Attending the EDUG meeting and giving presentations
Cooperation with HEL group