FHMIXING

A brief Outline of the Algorithm

The implemented algorithm, known as Molecular Silverware, is based on excluded volume constraints and is designed for packing and sampling molecules embedded in simple or complex topological environments. Pairs and also clusters of molecules can be quickly put in van der Waals contact. The resulting structures can then be used as a starting point for e.g. a Monte Carlo simulation or an energy evaluation, as done in this implementation. The energy distribution is then analyzed in terms of the Flory Huggins theory. This results in the capability to determine phase separation behavior and physical properties of condensed phases such as bulk polymers, polymer blends, organic liquids and many more.

A PDF datasheet for FHMixing is available here

• Phase Diagrams
• Flory Huggins Interaction Parameters
• Gibbs Energy of Mixing
• Excess Gibbs Energy of Mixing

The Flory Huggins theory is a lattice based thermodynamic theory of polymer solutions. Thermodynamic quantities of the solution are derived from a simple concept of combinatorial entropy of mixing and a reduced Gibbs energy parameter, the χ parameter.

• MAPS is running on Linux and Windows XP operating systems.
• FHMixing is incorporated in MAPS and runs on the same platforms as MAPS.

1. Blanco M, J. Comput. Chem., 12, 237, 1991
2. Fan C. F., Olafson B, Blanco M, Hsu SL, Macromolecules, 25, 3667, 1992