Reaction Design Announces CHEMKIN 4.1

CHEMKIN 4.1. The:

• Most Powerful
  • Most Flexible
  • Easiest -to-use version of CHEMKIN yet

You can now use the integrated Parameter Study Facility™ to easily vary one or more important parameters across multiple simulations. This allows you to investigate a range of chemistry-set parameters as well as reactor or operating-condition parameters. You can run all possible combinations of multiple varying parameters or a matrix of runs where more than one parameter varies for each run. CHEMKIN uses the new Solution Harvester to automatically extract data from each of the runs to allow building of 2-D or 3D contour plots in the Graphical Post-Processor.

CHEMKIN 4.1 is also compatible with a new optional add-on module designed to study particle formation and destruction. If your research involves particle formation or destruction, you will be interested in the new Particle Tracking Module™. This capability can be utilized for processes such as optimizing production of carbon black, minimizing production of undesired soot, or controlling the size of nanoparticles created in materials processing.

Current customers can download the full release. If you are not a member of our Members Area, you will need to register in order to download CHEMKIN. If you are not a customer, or for more information, please contact Reaction Design.

CHEMKIN 4.1 Brochure(.pdf)

Highlights of What's New in CHEMKIN 4.1

• Parameter Study Facility™ is now integrated into all CHEMKIN product suites. It can save you tremendous amounts of time in researching the impact of altering the inputs provided to CHEMKIN.
  • Investigate a range of chemistry-set parameters as well as reactor or operating-condition parameters.
• Run all possible combinations of multiple varying parameters or a matrix of runs where more than one parameter varies for each run.
• Automatically launches the Solution Harvester when post-processing a Parameter Study. The Harvester extracts data from each of the runs in a Parameter Study to allow building of 2-D or 3-D contour plots in the Graphical Post-processor, allowing users to select which data is extracted.New User Interface speeds learning and boosts productivity.


• Particle Tracking Module™ (Optional) tracks particle growth and size distributions, such as the growth of soot particles in a combustor. It is available for use with Closed Homogeneous Reactors, PSRs, PFRs, and Shear-Flow Reactors. Features include:
  • New nucleation reaction type that allows formation of a condensed phase that is dispersed in the gas flow. Such nucleation reactions would be included in the user's Surface Kinetics input file, within their chemistry set.
  • Ability to include nucleation from more than one particle precursor.
  • Initiation of particle size tracking using a method that tracks the moments of the particle size-distribution function, when a dispersed condensed-phase material is encountered in the chemistry set.
  • Ability to specify surface reactions for growth or reduction of particles due to condensation, deposition, oxidation, and any other surface reaction.
  
  
• Greatly extended reactor-network capabilities:
  • Ability to have flows split into two or more parallel streams.
  • Linking of PaSRs with other, non-PaSR reactors in a reactor diagram.
  • Initialization by an external stream of more than one inlet entering a reactor.
  • Initialization of reactors and inlet streams from a stored (previously run) solution file.
  
  
• New surface reaction-rate formulation options and new gas-phase options:
  • New Units options for surface reactions, which allow users to enter surface reaction data in units of partial-pressures for gas-phase reactants and in units of coverage fractions for surface species.
  • A new option to specify the dependence of the heats of formation of surface species on the local coverage of one or more surface species, within the thermodynamic data. This new capability allows more rigorous enforcement of thermodynamic consistency and accuracy of reaction- rate calculations, particularly those based on bond-order-correction methods used in catalysis.
  • Gas-phase reaction rate specified as a probability associated with the collision frequency between two molecules. The collision frequency can be calculated based on the fundamental gas-phase transport data supplied for the species involved in the collision.
  
  
• Enhanced Shear-Flow Reactors , including:
  • Options that greatly improve convergence and allow robust and efficient handling of problems with very stiff surface chemistry or sudden changes of surface conditions.
  • Ability for user to specify initial flow, temperature, and composition profiles at the entrance of the boundary-layer flow simulation. This allows, for example, the introduction of annular jets of gas into a cylindrical reactor, or parallel-plane jets into a planar reactor.
  • Multiple-materials option, which allows users to specify different surface materials with different chemistry mechanisms on the top and bottom walls of a non-symmetrical channel.
  
  
• Enhanced Plug-flow Reactors (PFRs), including:
  • Distributed inlet option with a mass-flow-rate profile as a function of distance that can be specified in the CHEMKIN User Interface.
  • Options that greatly improve convergence and allow robust and efficient handling of problems with very stiff surface chemistry or sudden changes of surface conditions.
  
  
• This new release builds upon the graphical interface found in version 4.0 and now includes an all-new Graphical Post-Processor featuring:
  • 3-D Contour Plots.
  • Ability to create X-Y1-Y2 plots.
  • Extensive interactive control over other plot formatting.

These are just highlights. For more information on the new features and enhancements in CHEMKIN 4.1, see the CHEMKIN 4.1 Release Notes or request more information from Reaction Design.

Information on Previous Releases

Information on Supported Platforms