Ionic Vapor: What Does It Consist Of?

被引：32
作者：
Chaban, Vitaly V. [1 ]
Prezhdo, Oleg V. [1 ]
机构：
[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2012年 / 3卷 / 12期
基金：
美国国家科学基金会;
关键词：
FORCE-FIELD; VAPORIZATION ENTHALPIES; LIQUID COEXISTENCE; CRITICAL-BEHAVIOR; GAS-PHASE; SIMULATIONS; DYNAMICS; DISTILLATION; IMIDAZOLIUM; DICYANAMIDE;
D O I：
10.1021/jz300405q
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：
A comprehensive description of room-temperature ionic liquids (RTILs) requires characterization of their properties around normal boiling and critical. Using a thoroughly parametrized force field, we report atomistic simulations of the vapor phase of N-butylpyridinium tetrafluoroborate and 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulphonyl)amide, existing in equilibrium with the liquid phase. We show that in contrast to traditional gases comprised of one type of molecules, the saturated vapor of RTILs consists of a broad range of structures, involving both neutral and charged species. While typically the ionic pair is the most stable vapor structure, the species distribution depends on RTIL chemical composition and is sensitive to temperature and pressure.
引用
收藏
页码：1657 / 1662
页数：6
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