Molecular interactions between fullerene C60 and ionic liquids

被引：33
|
作者：
Maciel, Cleiton [1 ]
Fileti, Eudes Eterno [2 ]
机构：
[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210270 Santo Andre, SP, Brazil
[2] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 568卷
基金：
巴西圣保罗研究基金会;
关键词：
FREE-ENERGY CALCULATIONS; FORCE-FIELD; IMIDAZOLIUM; SIMULATIONS; SOLUTES; PYRIDINIUM; SOLVATION;
D O I：
10.1016/j.cplett.2013.03.015
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：
Structural and energetic aspects of solvation of fullerene C-60 in ionic liquids at room temperature were analyzed by using atomistic molecular dynamics simulations. Ethylammonium Nitrate (EAN) and 1-Butyl-3-Methylimidazolium Tetrafluoroborate (BMIMBF4) ionic liquids were conveniently chosen for presenting different polarities. Analysis of the spatial distribution of the ionic liquid revealed different patterns for the solvation of C-60. Energetics indicated that the presence of C-60 weakened the ionic interactions in solution compared to those in pure liquids. Our free energy calculations showed that there is an energy cost of 235 kJ mol(-1) for transferring fullerene C-60 from BMIMBF4 to EAN. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：75 / 79
页数：5
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