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Features

Application features

  • General-purpose, stand-alone stochastic chemical kinetics simulator
  • Well suited for modeling both simple and complex chemical kinetics in gas, solution and solid phases
  • Useful for chemical processes involving large dynamic ranges of variables, fluctuations and instabilities
  • Requires no additional programming by the user
  • Supports simulation under conditions of
    • constant, variable and programmed temperature
    • constant and variable volume
    • constant and variable pressure
    • constant and programmed voltage
    • programmed external stimulus
  • File import/export capabilities
  • Complete User's Manual
  • Rich library of example simulations
  • Tutorials for new users
  • Available in 64-bit and 32-bit versions for Microsoft Windows, Linux and Apple's Mac OS X
  • Portable reaction file format may be opened on all supported platforms

Simulation features

  • Reaction schemes may be constructed as a single reactor model, or as compartmental or three-dimensional models
  • Simulates materials transport and diffusion in parallel with chemical kinetics
  • Reaction mechanism entered in conventional, user-defined notation
  • Single-valued or Arrhenius rate constants
  • User-configurable time, energy and concentration units
  • Independently selectable temperature, volume, voltage and pressure conditions
  • Capability for isothermal, adiabatic, and programmed temperature reactions
  • Capability for electrochemical reactions
  • Capability for use of an external stimulus to control reaction kinetics
  • Pressure and volume can be held constant or allowed to vary
  • Equilibrium detection and emulation function that can dramatically improve simulator performance
  • No pre-defined limit on the number of reaction steps, species or compartments in a mechanism
  • Stochastic algorithm uses 64-bit computation

User interface features

  • Visual, on-screen tools for construction of compartmental and three-dimensional reaction schemes
  • Simulation results viewed in two and three-dimensional graphical formats
  • Any number of reaction schemes loaded into memory at once
  • Every window has full on-line, context-sensitive online help
  • Integrated notebook
  • Visual indicators to track progress of a simulation
  • Simulations can be interrupted to view results, and later resumed from the point of interruption
  • Multiple simulations can be carried out simultaneously
  • Flexible graphical display of simulation results
  • Animated views of three-dimensional simulation results can be recorded to a video file.
  • Direct overlay of experimental results on simulated data
  • Text-based listings of reaction schemes
  • Export of three-dimensional simulation results in CSV, XDMF and binary formats

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