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

Kirill A. Emelyanenko; Ludmila B. Boinovich; Alexandre M. Emelyanenko

doi:10.14529/jsfi180313

Authors

Kirill A. Emelyanenko A.N. Frumkin Institute of Physical chemistry and Electrochemistry RAS
Ludmila B. Boinovich A.N. Frumkin Institute of Physical chemistry and Electrochemistry RAS
Alexandre M. Emelyanenko A.N. Frumkin Institute of Physical chemistry and Electrochemistry RAS

DOI:

https://doi.org/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.

References

Derjaguin, B., Churaev, N., Muller, V.: Surface Forces (Consultants Bureau, New York, 1987). Springer, Boston, MA (1987), DOI: 10.1007/978-1-4757-6639-4

Emelyanenko, K.: Influence of Dicrete Nature of Charge and Material on the Surface Forces in Nanosystems (rus.). PhD dissertation (2018)

Kwaadgras, B.W., Verdult, M., Dijkstra, M., van Roij, R.: Polarizability and alignment of dielectric nanoparticles in an external electric field: Bowls, dumbbells, and cuboids. The Journal of Chemical Physics 135(13), 134105 (2011), DOI: 10.1063/1.3637046

Renne, M., Nijboer, B.: Microscopic Derivation of Macroscopic Van der Waals Forces. Chemical Physics Letters 1(8), 317–320 (1967), DOI: 10.1016/0009-2614(67)80004-6

Sadovnichy, V., Tikhonravov, A., Voevodin, V., Opanasenko, V.: ”Lomonosov”: Supercomputing at Moscow State University. In: Contemporary High Performance Computing: From Petascale toward Exascale. pp. 283–307. Chapman & Hall/CRC Computational Science, CRC Press, Boca Raton, United States (2013)