文献类型：期刊文献

中文题名：分子动力学模拟狭缝炭孔内的毛细相变现象

英文题名：Molecular Dynamics Studies of Capillary Phase-transition in the Slit Carbon Pores

作者：刘涛[1];袁佩青[1];刘洪来[2];袁渭康[1]

机构：[1]华东理工大学联合化学反应工程研究所,上海200237;[2]华东理工大学化学系

年份：2003

卷号：29

期号：2

起止页码：116

中文期刊名：华东理工大学学报（自然科学版）

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;EI(收录号：2003257514397);Scopus;北大核心:【北大核心2000】；CSCD:【CSCD2011_2012】；

基金：国家重大自然科学基金(29792077);国家自然科学基金(20025618);教育部博士点专项科研基金(1199025103)

语种：中文

中文关键词：分子动力学;狭缝炭孔;毛细相变;临界点;乙烯;临界指数率;Lennard—Jones模型;等温吸附

外文关键词：molecular dynamics; slit carbon pores; capillary transition; critical point

摘要：采用约束恒温NVT系综分子动力学方法模拟了乙烯在不同孔径狭缝炭孔内的相变现象,并通过临界指数率和中线定律外推了相应的相变临界点。乙烯分子间的相互作用采用Le-nnard-Jones模型,乙烯分子与炭孔墙的相互作用则采用10-4-3模型。研究发现,狭缝炭孔内发生相变的真正原因是吸附内层局部密度的突变。由于狭缝炭孔墙的作用,孔内相变与体相中的汽液相变有很大差异,进而导致孔内相变的临界点与体相中汽液相变临界点有很大差异,且孔径越小,差异越大。
The constanttemperature molecular dynamics with constraint in a canonical (NVT) ensemble was used to study the capillary phasetransition of the LennardJones ethylene molecule confined in the different width slit carbon pores. The relevant critical points of capillary phasetransition were extrapolated by the law of critical power and the rectilinear diameter. It was found that the true reason caused the capillary phasetransition was the transformation of the inner adsorption layers in the slit carbon pores. Due to the carbon walls' effects, great differences exist between the capillary phasetransition in the pores and the gasliquid transition in the bulk phase of ethylene, which lead to the differences of the relevant critical properties. These differences depend strongly on the pores' sizes: the narrower the pores' sizes were, the greater differences would be.