Modeling of the Interfacial Energy of Plumbum Faces at the Boundary with Organic Liquids

Abstract

Great interest in the study of processes occurring at the interphase boundaries of metal-organic matter is associated with the need to understand the interphase energy characteristics at these boundaries , which makes it possible to develop new technologies in various industries. One of the promising materials for use in various technologies are materials with metal-organic frame structures. These materials can be synthesized with the necessary properties, due to varying the length of the organic molecule connecting metal atoms or their oxides, as well as the selection of the elemental composition. In this paper, the values of the interphase energy at the boundaries of the faces of a lead crystal with organic liquids are obtained within the framework of an electron-statistical method, taking into account the polarization of metal ions and molecules of an organic liquid, as well as the dispersion interaction of Wigner-Seitz cells at the interface. It is shown that the polarization correction reduces and the dispersion correction increases the interphase energy. The dependence of the interphase energy and the corrections to the interphase energy on the dielectric constant of the liquid and the orientation of the metal crystal is obtained.