Effect of the interfacial area on the equilibrium properties of Lennard-Jones fluid.
The influence of the system size on the interfacial and equilibrium properties of the Lennard-Jones fluid obtained using the inhomogeneous Monte Carlo simulations is studied for temperatures covering the vapor-liquid coexistence region. The values of the surface tension, coexistence densities, 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 the periodic boundary conditions in molecular simulations. The equilibrium properties are evaluated also in simulation boxes of the shape of hexangular prism and compared to the results of simulations performed in the commonly used quadrangular parallelepiped. Both sets seem to be affected by the finite-size effects in similar extent.
Janecek
Jirí
J
Institute of Physical and Applied Chemistry, Brno University of Technology, Purkynova 118, 61200 Brno, Czech Republic. janecek@fch.vutbr.cz