Applications of computational geometry to the molecular simulation of interfaces

Usabiaga, Florencio Balboa; Duque, Daniel

Applications of computational geometry to the molecular simulation of interfaces

Authors

Description

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 $α$-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 "$α$" of the $α$-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.
22 pages, 8 figures