RT Journal Article
T1 Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
A1 Gloor, Guy J.
A1 George, Jackson
A1 Jiménez Blas, Felipe
A1 Miguel Agustino, Enrique de
AB A novel test-area  TA  technique for the direct simulation of the interfacial tension of systemsinteracting through arbitrary intermolecular potentials is presented in this paper. The mostcommonly used method invokes the mechanical relation for the interfacial tension in terms of thetangential and normal components of the pressure tensor relative to the interface  the relation ofKirkwood and Buff  J. Chem. Phys. 17, 338  1949   . For particles interacting throughdiscontinuous intermolecular potentials  e.g., hard-core fluids  this involves the determination of  functions which are impractical to evaluate, particularly in the case of nonspherical molecules. Bycontrast we employ a thermodynamic route to determine the surface tension from a free-energyperturbation due to a test change in the surface area. There are important distinctions between ourtest-area approach and the computation of a free-energy difference of two  or more  systems withdifferent interfacial areas  the method of Bennett  J. Comput. Phys. 22, 245  1976   , which can alsobe used to determine the surface tension. In order to demonstrate the adequacy of the method, thesurface tension computed from test-area Monte Carlo  TAMC  simulations are compared with thedata obtained with other techniques  e.g., mechanical and free-energy differences  for thevapor-liquid interface of Lennard-Jones and square-well fluids; the latter corresponds to adiscontinuous potential which is difficult to treat with standard methods. Our thermodynamictest-area approach offers advantages over existing techniques of computational efficiency, ease ofimplementation, and generality. The TA method can easily be implemented within either MonteCarlo  TAMC  or molecular-dynamics  TAMD  algorithms for different types of interfaces vapor-liquid, liquid-liquid, fluid-solid, etc.  of pure systems and mixtures consisting of complexpolyatomic molecules.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2005
FD 2005
LK http://hdl.handle.net/10272/9575
UL http://hdl.handle.net/10272/9575
LA eng
NO Gloor, G.J., George, Jiménez Blas, F., Miguel Agustino, E.: "Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials". Journal of Chemical Physics. Vol. 123, 134703,  (2005)
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026