Applications of computational geometry to the molecular simulation of interfaces
| dc.creator | Usabiaga, Florencio Balboa | |
| dc.creator | Duque, Daniel | |
| dc.date | 2009-04-29 | |
| dc.date.accessioned | 2026-07-07T13:09:57Z | |
| dc.date.available | 2026-07-07T13:09:57Z | |
| dc.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. | |
| dc.description | 22 pages, 8 figures | |
| dc.identifier | https://arxiv.org/abs/0904.4624 | |
| dc.identifier | http://arxiv.org/abs/0904.4624 | |
| dc.identifier | Physical Review E (Vol.79, No.4) 2009 | |
| dc.identifier | doi:10.1103/PhysRevE.79.046709 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/228913 | |
| dc.subject | Soft Condensed Matter | |
| dc.subject | Statistical Mechanics | |
| dc.title | Applications of computational geometry to the molecular simulation of interfaces | |
| dc.type | text |