1. Calculating permeability of the low-temperature phase of a fullerite
- Author
-
Egor A. Tarasov, M. A. Bubenchikov, Anna Sergeevna Chelnokova, Olesya V Usenko, and A. M. Bubenchikov
- Subjects
Fullerene ,Materials science ,Mechanical Engineering ,02 engineering and technology ,General Chemistry ,Crystal structure ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Molecular dynamics ,Membrane ,Chemical physics ,Permeability (electromagnetism) ,Phase (matter) ,Physics::Atomic and Molecular Clusters ,Materials Chemistry ,Molecule ,Electrical and Electronic Engineering ,0210 nano-technology ,Porosity - Abstract
The present paper deals with permeability of the low-temperature phase of a fullerite using molecular dynamics methods. A discrete model of the material based on “atom−atom” interactions between penetrating components and nodes of the fullerene crystal structure is considered. For the purpose of saving calculation time, when collecting statistical data on passage of molecules and atoms through the porous material under consideration, we found a centrally symmetric distribution of the fullerene action energy and constructed a model of the material based on “smoothed” fullerene particles. The calculations determined permeability of a fullerite membrane containing up to ten planar lattices of the crystal structure. The selectivity factor of the considered membrane, with respect to other components of natural gas is also determined.
- Published
- 2018