T 44 The van der Waals Theory of Capillarity and Computer Simulation / V. G. Baidakov, G. Sh. Boltachev, S. P. Protsenko, G. G. Chernykh // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2002. - Vol.64, №6. - С. 661-670 Рубрики: ФИЗИКА Кл.слова (ненормированные): THERMODYNAMIC PROPERTIES -- LENNARD-JONES FLUID -- VAN-DER-WAALS Аннотация: Computer experiments are performed on the determination of thermodynamic properties and structural characteristics of the Lennard-Jones fluid in one- and two-phase models to check the basic concepts of the van der Waals theory of capillarity. Calculations are performed using molecular dynamics method. It is shown that, at T* 1.1, the properties of flat interface can be described, within the limits of computer experiment error, in terms of the van der Waals gradient theory with the density-independent influence parameter . The account of density dependence of via the second moment of direct correlation function deteriorates the agreement between the theory and the data of computer simulation. The contribution of inhomogeneous system of higher (than ()2) terms to the Helmholtz free energy of inhomogeneous system is considered. It is shown that the account of terms proportional to ()4 does not lead to the agreement between the theory and the data of computer simulation, whereas the consideration of terms proportional to ()6 makes it possible to describe (with a good accuracy) all the properties of flat interface within the temperature range from triple point to the critical one |