Abstract
The canonical ensemble was used to simulate the vapor/liquid interface, in order to visualize the whole configuration of molecules in the system. Although it had previously been difficult to apply the NVTMC to an extremely localized system such as liquid surface because of the slow convergence, the DTMC (Dual Translation Monte Carlo) method proposed in this paper permitted a significant simulation. The effectiveness of a fixed bed model, that approximates the entire interaction force from the bulk liquid onto the molecules making up the liquid surface, was confirmed. This is a multipurpose model that can be applied to the adsorption system as well as to liquid surface. In addition, we determined two parameters in the Lennard-Jones potential for Ar, Kr, and 1-centered nitrogen by pilot simulations based on real experimental values, for liquid density and boiling point. Heat of vaporization was estimated using these new LJ parameters for each molecule during the DTMC simulation, and the results showed good agreement with experimental data in the literature.
