苯在石墨和无定形碳狭缝孔中的分子动力学模拟。

Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores.

机构信息

Institure for High Pressure Physics Russian Academy of Science (HPPI RAS) 142190, Kaluzhskoe shosse 14, Troitsk, Moscow; Laboratory for Tribology and Surface Nanotechnology, Bogišičeva 8, 1000 Ljubljana, Slovenia; Moscow Institute of Physics and Technology, State University, 141700, Institutsky pereulok 9, Moscow region, Russia.

出版信息

J Comput Chem. 2013 Nov 15;34(30):2615-24. doi: 10.1002/jcc.23429. Epub 2013 Sep 4.

DOI:10.1002/jcc.23429

PMID:24006288

Abstract

It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here, we present a study of the behavior of benzene confined in carbon slit pores. Two types of pores are considered-graphite and amorphous carbon ones. We show that the effect of different pore structure is of crucial importance for the benzene behavior.

摘要

众所周知，将液体限制在一个孔中会强烈改变液体的行为。研究限制对许多科学和技术应用非常重要。在这里，我们研究了苯在碳狭缝孔中的行为。考虑了两种类型的孔 - 石墨和无定形碳。我们表明，不同的孔结构对苯的行为有至关重要的影响。