journal article

Journal Article

Text

Journal of Chemical Physics. 2014, 141(3), p. 034707

Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system

American Institute of Physics Inc.

English

Text

2014-07-21

https://doi.org/10.1063/1.4890036

Fujiwara K., Shibahara M., Journal of Chemical Physics. 141, 034707 (2014) https://doi.org/10.1063/1.4890036.

A classical molecular dynamics simulation was conducted for a system composed of fluid molecules between two planar solid surfaces, and whose interactions are described by the 12-6 Lennard-Jones form. This paper presents a general description of the pressure components and interfacial tension at a fluid-solid interface obtained by the perturbative method on the basis of statistical thermodynamics, proposes a method to consider the pressure components tangential to an interface which are affected by interactions with solid atoms, and applies this method to the calculation system. The description of the perturbative method is extended to subsystems, and the local pressure components and interfacial tension at a liquid-solid interface are obtained and examined in one- and two-dimensions. The results are compared with those obtained by two alternative methods: (a) an evaluation of the intermolecular force acting on a plane, and (b) the conventional method based on the virial expression. The accuracy of the numerical results is examined through the comparison of the results obtained by each method. The calculated local pressure components and interfacial tension of the fluid at a liquid-solid interface agreed well with the results of the two alternative methods at each local position in one dimension. In two dimensions, the results showed a characteristic profile of the tangential pressure component which depended on the direction tangential to the liquid-solid interface, which agreed with that obtained by the evaluation of the intermolecular force acting on a plane in the present study. Such good agreement suggests that the perturbative method on the basis of statistical thermodynamics used in this study is valid to obtain the local pressure components and interfacial tension at a liquid-solid interface. © 2014 AIP Publishing LLC.

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Fujiwara K., Shibahara M.. Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system. Journal of Chemical Physics. 21 July 2014; 141, 034707 and may be found at https://doi.org/10.1063/1.4890036.

93596

Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system

American Institute of Physics Inc.

English

2014-07-21

Journal of Chemical Physics

141

3

034707

https://doi.org/10.1063/1.4890036

https://hdl.handle.net/11094/93596