Liquid-to-Solid Phase Transition of a 1,3-Dimethylimidazolium Chloride Ionic Liquid Monolayer Confined between Graphite Walls
Liquid-to-Solid Phase Transition of a 1,3-Dimethylimidazolium Chloride Ionic Liquid Monolayer Confined between Graphite Walls
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DOI：
10.1021/jp8079183
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发表时间：
2008-11-27
影响因子：
3.7
通讯作者：
Liu, Yusheng
中科院分区：
文献类型：
--
作者：
Sha, Maolin;Wu, Guozhong;Liu, Yusheng
采用分子动力学模拟方法研究了室温离子液体1,3-二甲基咪唑氯（[Dmim][Cl]）在425 K时的相行为。这些模拟预测了通过改变平行石墨壁之间的距离（H =类似于0.65-0.95 nm），从液体单层到固体单层的一级冻结转变。所得的由氢键网络结构组成的单层固体与块状晶体[Dmim][Cl]有很大的不同。只有在分子表面密度rho = 1.9/nM(2)时才能诱导相变。
Molecular dynamics simulations were performed to study the phase behavior of a monolayer of room temperature ionic liquid 1,3-dimethylimidazolium chloride ([Dmim][Cl]) confined between two graphite walls at 425 K. These simulations predict a first-order freezing transition from a liquid monolayer to a solid monolayer induced by varying the distance between the parallel graphite walls (H = similar to 0.65-0.95 nm). The resulting monolayer solid consisting of a hydrogen-bonded network structure is very different from bulk crystalline [Dmim][Cl]. The phase transition can be induced only at a molecular surface density of rho = 1.9/nM(2).