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