Chemical WorkBench®
Chemical WorkBench is a fully integrated, easy-to-use simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and environmentally important chemistry-loaded processes. Chemical WorkBench is a modeling environment based on advanced scientific approaches, complementary databases, and accurate solution methods. As a part of the Kintech Lab software suite for mechanistic modeling Chemical WorkBench takes advantages of the data and information coming from fundamental first-principles-based modeling and experiments and delivers it to engineering solutions.
Chemical WorkBench is a perfect simulation tool for your daily work. Our easy-to-use graphical user interface (GUI) helps you to simulate, optimize, and design a wide range of thermodynamic and kinetic aspects of chemical processes and reactors for important industrial, research, or educational applications. Chemical WorkBench has an extensive library of physicochemical models making it an ideal tool for the researches and engineers working in the following fields:
- General chemical kinetics and thermodynamics
- Kinetic mechanisms development
- Thin films growth for microelectronics
- Nanotechnology
- Catalysis and chemical engineering
- Combustion, detonation and pollution control
- Waste treatment and recovering
- Plasma light sources and plasma chemistry
- High-temperature chemistry
- Education
Combustion and detonation, clean power-generation technologies, safety analysis, CVD, heterogeneous and catalytic reactions and processes, and processes in non-equilibrium plasmas are the main areas of interest.
Chemical WorkBench contains built-in, tightly integrated thermodynamic and kinetic databases. The GUI permits the user to build his or her own process simulation model from universal reactor models by creating reactor chains consisting of linked reactor objects. This option dramatically increases the software capability in studying physical and chemical processes.
Chemical Workbench Tools for Kinetic Mechanisms Construction and Reduction
Chemical Workbench contains an extensive tool set for reaction mechanism development from detailed mechanism construction to mechanism reduction
Integrated Database for easy mechanism construction:
- Data on thermodynamic properties of 3000 pure substances
- Data on physical properties of 1700 species
- Rate coefficients for 3000 gas-phase and liquid phase reactions
- Automatic data transfer from Database to Chemical WorkBench calculations
- Saving new data from Chemical WorkBench to the Database for future use
- The Database can be used as separate tool for physical and chemical data storing, management, and exchange in research groups
KHIMERA – a built-in software for the recovery of unknown kinetic information:
- Data evaluation of based on first-principles quantum chemical calculations
- Thermodynamic properties
- Kinetic parameters for elementary processes
- Transport properties
Models for the sensitivity analysis of chemical kinetic models:
- Global sensitivity analysis
- Differential sensitivity analysis and calculation of sensitivity matrices
Advanced post-processing tools for kinetic mechanism analysis and automatic reduction:
- Methods based on elements flux analysis (Reaction Pathway Diagrams, Steady-Species Index)
- Methods based on reactions rate analysis (Rate-of-Production analysis, Direct Reduction Method)
- Methods based on sensitivity matrix analysis (Principle Component Analysis, Normalized Sensitivity Coefficients for species and reactions)
Chemical WorkBench Packages
Chemical WorkBench Packages are compilations of the physicochemical models for technological applications:
- Full package
- Chemical processing package
- Combustion package
- Plasma package
The Chemical WorkBench Pro version of every package includes Khimera software for the recovery of thermodynamic, transport, and kinetic data from first-principles quantum chemical calculations. For the composition of all packages see purchase options.
Current versions of Chemical WorkBench are available for MS Windows platform.