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.

Features	ADaExpert	TDPro	RCPro
Type of experiment supported	Pseudo-adiabatic ca-        lorimeters (Accelera-        ting Rate Calorimeter        (ARC), VSP, RSST,        DEWAR, others.)   Non-adiabatic calori-        meters with pressure        response	Various thermoanalytical experiments (DSC, TDA, TG, combined technique, etc.)	Reaction calorimetry, data can include:    thermal responses         (heat, heat release         rate, temperature)     pressure   concentration         responses
Unique data processing methods	NEW! Evaluation of simple               kinetics NEW! The unique advanced         method for thermal inertia         correction NEW! Approximate calculation         of adiabatic TMR as         function of onset         temperature NEW! The Vent Sizing based         on Leung and ISO 4126         methods   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       response  Determining vapor      pressure (choice      between August and      Antoine equations);      calculating gas pro-      duction	Deconvolution of        DSC data (correc-        tion of dynamic        distortions due to        thermal inertia)     Reconstruction of        correct sample        temperature     Statistical analysis        of results of paral-        lel runs	NEW! Estimating energy         accumulation                       (preliminary hazard         analysis)      Deconvolution of          heat release rate            data (correction of          dynamic distortions           due to thermal           inertia)    Determining vapor          pressure (choice                   between August          and Antoine equa-          tions);    Calculating gas          production    Processing of          concentration          responses

 

 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 product’s 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 Features ForK DesK Reactors supported  Well stirred BATCH  Plug Flow Reactor; Continuous stirred tank;  BACTH and semi- BATCH are available as  specific cases Thermal modes Adiabatic, 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 doesn’t 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 problems.

  Group III.

• Applications for explosion simulation

......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	Sphere  Barrel   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 1^st kind (Surface temperature); BC of the 2^nd kind (Heat flux on a surface);BC of the 3^rd 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 (N_r) of chemical products

 Application of the new alternative method for the N_r 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

          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.