Structure, dynamics and hydrogen bonding of acetonitrile in nanoscale silica pores

被引：11
|
作者：
Thompson, Ward H. [1 ]
机构：
[1] Univ Kansas, Dept Chem, Lawrence, KS 66045 USA
来源：
MOLECULAR SIMULATION | 2015年 / 41卷 / 10-12期
关键词：
molecular dynamics; mesoporous materials; reorientation; ANISOTROPIC ROTATIONAL DIFFUSION; KERR-EFFECT SPECTROSCOPY; SOL-GEL GLASSES; MOLECULAR-DYNAMICS; REVERSE MICELLES; LIQUIDS; SIMULATIONS; MCM-41; TEMPERATURE; RELAXATION;
D O I：
10.1080/08927022.2014.926550
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics simulations are used to investigate the behaviour of liquid acetonitrile confined within [GRAPHICS] nm diameter silica pores. Different approaches for characterising the liquid structure in the pores are examined and compared. The effect of surface chemistry on the liquid layering at the pore interface is discussed based on simulations in pores with modified interactions. Finally, the dynamical properties, specifically acetonitrile reorientation, are also considered and their dependence on molecule position is probed.
引用
收藏
页码：788 / 794
页数：7
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