Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques

Yasunori Kobayashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto

研究成果: Article査読

15 被引用数 (Scopus)

抄録

We developed a novel simulation technique, named as dual ensemble (DE) molecular simulation technique based on the grand canonical Monte Carlo (GCMC) method in order to treat a non-equilibrium system at which a chemical potential gradient exists, for example, membrane separation process. This technique has also integrated into two programs, dual ensemble Monte Carlo (DEMC) and dual ensemble molecular dynamics (DEMD) programs. The DEMC method treats the movement of molecules in a stochastic manner and therefore it can calculate the distribution of the molecules on the membrane surface or on the membrane pores. The DEMD program rectifies the movement of the molecules using molecular dynamics technique and therefore the permeability can be calculated directly from the simulation results. In this paper, we mainly describe the application of the DEMD program to the simulation of the CO2/N2 gas separation with NaY membrane.

本文言語English
ページ(範囲)319-326
ページ数8
ジャーナルFluid Phase Equilibria
194-197
DOI
出版ステータスPublished - 2002 3 30

ASJC Scopus subject areas

  • 化学工学(全般)
  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル