Applications of computational geometry to the molecular simulation of interfaces

Details Applications of computational geometry to the molecular simulation of interfaces Applications of computational geometry to the molecular simulation of interfaces

2009-04-29

arxiv.org/abs/0904.4624v1

Physical Review E (Vol.79, No.4) 2009

Physics

Condensed Matter

Soft Condensed Matter

22 pages, 8 figures

Scientific paper

10.1103/PhysRevE.79.046709

The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry, where the definition of the "shape" of a set of point is a well-known problem. In particular, we employ the $\alpha$-shape construction which, applied to the positions of the molecules, selects a shape and identifies its boundary points, which we will take to define our interfacial molecules. A single parameter needs to be fixed (the "$\alpha$" of the $\alpha$-shape), and several proposals are examined, all leading to very similar choices. Results of this methodology are evaluated against previous proposals, and seen to be reasonable.

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