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:
ADPro® , TDPro® and RCPro® are powerful tools for processing of experimental data for kinetics evaluation.
These tools implement CISP proprietary data processing methods. ADPro, 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.
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Features
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ADPro
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TDPro
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RCPro
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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.)
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Reaction calorimetry, data can include:
thermal responses
(heat, heat release
rate, temperature)
pressure
concentration
responses
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Unique data processing methods
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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 |
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
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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:
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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 |
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Investigation of the uniqueness of the found set of kinetic parameters |
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Import of experimental data from ADPro/TDPro/RCPro, manual load |
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Automated determination of adiabatic Time to Maximum Rate (TMR) and Thermal Stability Analysis |
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Features
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ForK
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DesK
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Reactors supported
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Well stirred BATCH
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Continuous stirred tank; BACTH and semi-
BATCH are available as specific cases
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Thermal modes
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Adiabatic,
Heat exchange with the environment (with time-dependent parameters)
Forced temperature mode (sample and environment temperatures coincide)
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Type of a kinetic model
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Conversion-based complex multi-stage
formal models
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Concentration-based complex multi-stage
multi-component descriptive kinetic models
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Model design
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Friendly method for creation of complex multi stage models doesn’t require programming
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Properties required
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Cp(T), Antoine equation for vapour P
|
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Molar mass, Cp(T), density(T), Antoine equation for vapour P. |
| |
Internal property data bases |
| |
Link to MIXTURE software |
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More about formal models.
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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:
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The kinetic model
|
is supplemented with the appropriate initial conditions and the responses equations:
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.
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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.)
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|
| ......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 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 non-
stationary process
• 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 of various shapes: sphere, vertical and horizontal cylinder
Time-dependent heat exchange with environment
Multi sectional vent system (up to 256 elements)
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Vent type: rupture disk or valve; vent position: top or bottom; pipe inclination can be defined
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.
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