Effect of the interfacial area on the equilibrium propertiesof Lennard-Jones fluid

摘要

The influence of the system size on the interfacial and equilibrium properties of the Lennard-Jonesfluid obtained using the inhomogeneous Monte Carlo simulations is studied for temperaturescovering the vapor-liquid coexistence region. The values of the surface tension, coexistencedensities, as well as the pressure of saturated vapor are affected by the varying area of the interface.Moreover the loss of isotropy of the fluid structure is observed as a consequence of using theperiodic boundary conditions in molecular simulations. The equilibrium properties are evaluatedalso in simulation boxes of the shape of hexangular prism and compared to the results of simulationsperformed in the commonly used quadrangular parallelepiped. Both sets seem to be affected by thefinite-size effects in similar extent.