RT Journal Article
T1 Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation
A1 Míguez Díaz, José Manuel
A1 Martínez Piñeiro, Manuel
A1 Jiménez Blas, Felipe
AB We analyze the influence of the long-range corrections, due to the dispersive term of the intermolecular potential energy, on the surface tension using direct simulation of the vapour-liquid interface of different molecular models. Although several calculation methods have been proposed recently to compute the fluid-fluid interfacial properties, the truncation of the intermolecular potential or the use of the tail corrections represents a contribution relevant from a quantitative perspective. In this work, a simplified model for methane, namely a spherical Lennard-Jones intermolecular potential, has been considered first, and afterwards other models including rigid non polarizable structures with both Lennard-Jones sites and point electric charges, representing some of the most popular models to describe water (namely the original TIP4P model, and the TIP4P/Ew and TIP4P/2005 versions), and carbon dioxide (MSM, EPM2, TraPPE, and ZD models) have been studied. Our results show that for all cases tested, including those in which the electrostatic interactions may be predominant, an incomplete account of the long-range corrections produces a systematic underestimation of the computed interfacial tension.
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2013
FD 2013
LK http://hdl.handle.net/10272/17389
UL http://hdl.handle.net/10272/17389
LA eng
NO Míguez, J. M., Piñeiro, M. M., Blas, F. J.: "Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation", The Journal of Chemical Physics 138, 034707-1-1/034707-10 (2013), DOI: 10.1063/1.4775739
NO The authors acknowledge CESGA (www.cesga.es), for providing access to computing facilities, and Consellería de Educación e Ordenación Universitaria (Xunta de Galicia) and Ministerio de Ciencia e Innovación (Grant Nos. FIS2009- 07923, FIS2010-14866, and FIS2012-33621, and FPU Grant No. AP2007-02172 for J.M.M.), in Spain, for financial support. Further financial support from Proyecto de Excelencia de la Junta de Andalucía (Grant No. P07-FQM02884) and Universidad de Huelva are also acknowledged.
DS Repositorio Institucional de la Universidad de Huelva
RD 13 jun 2026