Molecular dynamics description of mass transfer in membrane nanopores

作者：Koltsova E M^*; Povetkin A D; Tran H Q; Bkhandari E R

来源：Theoretical Foundations of Chemical Engineering, 2014, 48(3): 288-295.

DOI：10.1134/S0040579514030075

• mass transfer
• nanopores
• nanoporous membranes
• parallel computation
• molecular dynamics

A mathematical model was developed using molecular dynamics to describe the gas mass transfer in membrane nanopores for any Knudsen numbers. Software for describing the mass transfer in membrane nanopores was created based on CUDA technology to take into account the number of molecules (up to 2000000) in a pore and to perform a computational experiment in order to determine the effect of variation of parameters such as the temperature and pressure in the pore, the pore diameter and length, and the mass of the gas on the mass transfer characteristics.

• 出版日期2014-5
• 单位北京化工大学