三维共价有机框架中CO₂/CH₄分离的分子模拟研究:吸附分子电荷模型的影响

【作者】 朱玉俊； 黄永民； 刘洪来；

【机构】 上海华东理工大学；

【摘要】 三维共价有机框架是最近在模拟上研究的比较热门的微孔材料,由于其具有高比表面以及低密度等特点,因而其在气体吸附和分离方面具有重要的应用价值。本文主要研究不同的CO₂模型（第一种:0.7e,-035e;第二种:0.576e,-0.288e）在共价金属有机框架的分离等摩尔量的CO₂和CH₄时,对吸附绝热线,吸附分离比的影响,以及可能的产生原因。CO₂采用TraPPE力场,CH₄采用全原子力场模型,三维共价有机框架采用dreiding力场。更多还原

【Abstract】 Three dimensional covalent organic frameworks was interested by a lot of research team recently.Because of high BET surface and low density,they are good candidates when applied into the field of gas adsorption and separation.This paper concentrated on the affection of different CO₂ models（the first kind:0.7e,-0.35e;the second kind:0.576e,-0.288e）when simulation of the separation of equal molar CO₂/CH₄ mixture was executed in the covalent organic frameworks.Adsorption isotherm,selectivity,diffusive coefficient were analyzed in the outcomes and the probable reason was also analyzed.TraPPE force field was applied into CO₂ molecules, all atoms force field was applied into CH₄ molecules,dreiding force field was applied into covalent organic frameworks.更多还原