Observatorio de I+D+i UPM

Memorias de investigación
Research Publications in journals:
Applications of computational geometry to the molecular simulation of interface
Year:2009
Research Areas
  • Physics - Soft condensed matter
Information
Abstract
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose an alternative point of view, making use of concepts taken from the field of computational geometry, where the definition of the ¿shape¿ of a set of points is a well-known problem. In particular, we employ the -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 ¿¿ of the  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.
International
Si
JCR
Si
Title
PHYSICAL REVIEW E
ISBN
1539-3755
Impact factor JCR
2,508
Impact info
Volume
79
Journal number
0
From page
4670
To page
4670
Month
ABRIL
Ranking
Participants
  • Autor: Daniel Duque Campayo (UPM)
Research Group, Departaments and Institutes related
  • Creador: Departamento: Enseñanzas Básicas de la Ingeniería Naval
S2i 2019 Observatorio de investigación @ UPM con la colaboración del Consejo Social UPM
Cofinanciación del MINECO en el marco del Programa INNCIDE 2011 (OTR-2011-0236)
Cofinanciación del MINECO en el marco del Programa INNPACTO (IPT-020000-2010-22)