Features & Capabilities

TOWHEE is a multi-purpose Monte Carlo simulation code for the prediction of fluid phase equilibria (for pure or mixed fluids), adsorption behavior in porous materials and for relaxing complex systems using atom-based force fields. Several ensembles are supported.

Summary

TOWHEE is a powerful instrument for Monte Carlo simulations within all standard ensembles (NVT, NPT, Gibbs, GCMC) and allows scientists to study processes and predict properties for complex systems of industrial and academic interest. A large variety of Monte Carlo moves, the probabilities of which can be set individually, are supported which enables definition of realistic simulation conditions. Applications of TOWHEE include the study of gas adsorption in porous materials like zeolites or on surfaces using Grand Canonical Monte Carlo or calculations of vapor/liquid equilibrium for pure or mixed fluids with the Gibbs ensemble.

Adsorption isotherms in porous media, liquid properties like vapor pressure, concentration profiles and even solubilities can be calculated. Physical properties predicted by TOWHEE can be used by chemical engineers to perform equation of state modeling using SCITHERM and thermodynamics modeling for product and process design.

Towhee runs efficiently on single-processor computers and multi-processor systems. In the latter case, individual runs can be set up per processor, a common practice for Monte Carlo simulations.

References

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