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What's New in Chemical Workbench 4.0


New cross platform graphical user interface (CWB version for Linux)
64 bit shared memory parallel version of the reactors library
Native support of Chemkin chemical mechanism format
Support of NASA thermodynamic approximation polynomials coefficients at CWB and database


Reduction algorithm library contains the following methods:
• Principal component analysis of sensitivity matrix algorithm is based on estimation of reaction influence to user-defined components through finding eigen values of sensitivity matrix. This is the basic method aimed at reduction of the number of reactions.
• Normalized reaction sensitivity coefficients algorithm is based on analysis of reaction rate sensitivity to reaction rate constant of involved reaction through solving full equations set for the system. This method aimed at reduction of the number of reactions.
• Overall normalized species sensitivity coefficients algorithm is based on estimation of reaction influence to user-defined components through analyzing magnitude of normalized element of Jacobian matrix of full equations set. This method aimed at reduction of the number of species.
• Direct Relation graph (DRG) algorithm forms reduced mechanism through obtaining influence coefficient depending on the presence of user-defined components in a particular reaction the influence threshold being user-defined as well. This method aimed at reduction of the number of species.
• Direct Relation Graph with Error Propagation (DRGEP) algorithm differs from Direct Relation graph in a way that influence coefficient is calculated for the components initially not connected with user-defined components, so the mechanism can be analyzed deeply. This method aimed at reduction of the number of species.
• Rate of Production Index algorithm involves iteration procedure selecting user-defined submechanism (the most important reactions) from full mechanism then analyzing influence of the components in these reactions with the help of influence coefficient calculating through stoichiometric coefficients of components in reactions and expanding the number of valuable components. The iteration process ends when expansion of valuable components stops to happen. This method aimed at reduction of the number of reactions.

New algorithms allowing essentially reduce calculation time were developed:
• Parallel numerical algorithm for ODE solving was implemented. Highly optimized, extensively threaded Intel Math Kernel library is used for core math functions implementation which significantly increase CWB performance for current and next-generation Intel® processors
• Algorithm for species sensitivity coefficients reactor was implemented. It is based on representation of full reaction set matrix as sparse matrix that essentially decreases the number of equations to solve

The combination of these two algorithms significantly reduces calculation time, for example, combustion mechanism of isooctane was calculated for more than 90 hours and now it can be calculated for 20 minutes. So now it is possible to calculate combustion mechanisms for heavy hydrocarbons.
Equivalence ration mixer reactor model was developed. This auxiliary model allows to specify initial mixture composition for CWB reactors with user-defined equivalence ratio. So you needn’t to recalculate the composition in accordance with the previous calculations. That’s most important for people dealing with combustion mechanisms because they have to define the exact ratio of fuel in the mixture.
Batch (CBR) reactor model with predefined temperature profile T=T (t, P, C) was developed. That option is important for tasks that allow to separate chemical reactions and hydro dynamical paths of reactions. For example, when you calculate afterburning of fuels in order to define the amount of emitted noxious gases (NO, CO etc). In those cases you could receive hydrodynamical paths with the help of other programs (for example, Femlab) and then input them into CWB for the chemical kinetics calculations.

physicochemical models, databases on physical properties, thermodynamic and kinetic data, chemical mechanisms, simulating multiphase thermodynamic equilibria, homogeneous gas-phase, heterogeneous and non-equilibrium plasma assisted gasification, induction time, reaction time, kinetic mechanism reduction and analysis, reactor model, kinetic mechanism development, reduction mechanism, combustion, process simulation, chemical process modeling, process design, chemical engineering

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