Analysis of the Effect of Dispersion Forces on the Dielectric Film Properties Using Parallel Computing

Kirill A Emelyanenko ,Л Б Бойнович ,Alexandre M Emelyanenko

doi:10.14529/jsfi180313

Abstract

The paper presents the analysis of dispersion forces effect on local properties in thin free films. Using a Coupled Fluctuated Dipole Method with developed methods for numerical calculations of dielectric properties, the films with different lateral sizes and thicknesses were studied. In particular, the molecular polarizabilities at different distance from the film interface were analyzed. It was shown that dispersion interaction between the molecules, even for the case of nonpolar liquid with weak intermolecular interactions, causes a notable variation in dielectric properties of thin film, which is associated with the boundary layer formation. This variation, in turn, causes a strong dependence of polarizability accuracy on the cut-off radius. It is demonstrated that parallel computing algorithms can be effectively applied for obtaining the reliable data on properties of liquids in wetting films and boundary layers even under resource-imposed constraint on the size of ensemble of molecules to be handled in the numerical studies.

Highlights

The properties of contacting phases vary continuously upon transition from one phase to another
We show that the formation of boundary layer is a universal phenomenon induced by the van der Waals interaction between the molecules
We discuss approaches for numerical studying of influence of surface forces caused by dispersion interactions on distribution of dielectric properties inside the films

Summary

Introduction

The properties of contacting phases vary continuously upon transition from one phase to another. The investigations of rheological and optical properties of boundary layers of liquids in the vicinity of interfaces as well as in wetting films indicated special structure and anisotropy of boundary layers extending from the interface into a liquid phase far beyond the monomolecular dimensions. The mechanisms of such effects are poorly studied so far. It is demonstrated that parallel computing algorithms can be effectively applied for obtaining reliable data on optical properties of liquids in wetting films and in boundary layers near single interfaces even under resourceimposed constraint on the size of ensemble of molecules to be handled in the numerical studies

Coupled Fluctuated Dipoles Method

Numerical Methods

Results and Discussion

Conclusions