(669g) New Techniques for Simulating Crystals | AIChE

(669g) New Techniques for Simulating Crystals


Sweatman, M. B. - Presenter, University of Strathclyde

The crystalline state is fundamental in nature and hugely important in modern technology. Yet, despite this, molecular simulation techniques for classical crystals at equilibrium are, overall, not as satisfactory as those for fluids, and in particular there is some confusion in the literature as to how confined crystals can be simulated correctly. This presentation will describe some recent work that has made some progress in this area. First, the Gibbs ensemble simulation technique applied to solid ? fluid phase coexistence [1] will be introduced. Then, a new ?self-referential' technique [2,3] able to calculate crystal free energies straightforwardly and efficiently, and which should allow easier simulation of confined crystals, will be described.

1. M.B. Sweatman and N. Quirke, ?Simulating fluid - solid equilibrium with the Gibbs ensemble', Mol. Sim. 30, 23 (2004).

2. M.B. Sweatman, 'A self-referential Monte-Carlo method for calculating the free energy of crystalline solids', Phys. Rev. E. 72, 016711 (2005).

3. M.B. Sweatman, A.A. Atamas and J.M. Leyssale, ?The self-referential method combined with thermodynamic integration', J. Chem. Phys. 128, 064102 (2008).