Features & Capabilities

A Monte Carlo simulation tool for binary mixtures which generates ensembles of pairs of molecules using the Molecular Silverware algorithm [1]. These are then analyzed using the lattice-based Flory – Huggins theory. Miscibility, mixing energies, phase diagrams and many other properties can be computed very rapidly for quick screening of molecules.

Summary

An ensemble of fragment pairs is generated using Monte Carlo simulations and then analyzed using the lattice-based Flory – Huggins theory. By applying this technology, thermodynamic properties for polymeric or liquid systems can be estimated in minutes. Therefore, FHMIXING is significantly faster than a full periodic 3D simulation, making it an ideal tool for quickly screening the miscibility of hundreds of molecules. Even full phase diagrams of binary systems can be calculated.

A typical application would be to calculate the mixing energy of a whole series of additives for one particular polymer or even several polymers. One can also extract the clusters and so identify specific interactions between molecules or locate favorite orientations of pairs.

FHMIXING is also a powerful tool for the parametrization of mesoscopic simulations, for example the χ (Chi) – parameter of a molecular pair can be quickly calculated and then used as an input parameter for dissipative particle dynamics simulations.

References

1. Blanco, 1991. Journal of Computational Chemistry, 12, pp. 237-247.
2. F. Fan, B. Olafson, M. Blanco, S. L. Hsu, 1992. Macromolecules, 25, pp. 3667-3676.