Estimation of parameters of gas diffusion in models of microtransfactions of different type by the method of molecular dynamics

Abstract

Estimation of gas transport parameters in organic nano-porous materials, such as kerogens, is important for understanding the fundamentals of the processes that co-produce natural gas. In this regard, the description and numerical parameterization of the processes of transfer of components of natural gas occurring at the micro level in organic nano-porous materials is of interest both from fundamental and practical points of view, including the search for possible ways to optimize the yield of natural gas and boost recoil. The purpose of this study is to study the methods of molecular modeling and the molecular dynamics of the mechanisms of gas transport in structures that mimic organic nano-porous materials, and the numerical evaluation of mass transfer parameters.