Applications of computational geometry to the molecular simulation of interfaces

Abstract

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.

22 pages, 8 figures

References in corpus (7)

• Capillary Waves at Liquid/Vapor Interfaces: A Molecular Dynamics Simulation
• Capillary Waves in a Colloid-Polymer Interface
• Surface layering of liquids: The role of surface tension
• On the spectrum of fluctuations of a liquid surface: From the molecular scale to the macroscopic scale
• Diffusion at the liquid-vapor interface
• Microscopic theory for interface fluctuations in binary liquid mixtures
• Extended Capillary Waves and the Negative Rigidity Coefficient in the d=2 SOS model

Cited by in corpus (2)

• Instantaneous Liquid Interfaces
• Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis