摘要
离子液体是指在常温下呈液态的由阴阳离子组成的化合物,其特点是蒸汽压小,不易挥发,熔点低,液态范围宽,热稳定性好等,作为一种新型的绿色溶剂正受到越来越多的研究者的关注~([1,2])。温度对离子液体的许多物理化学性质,如密度、黏度、导电性等都有影响~([3,4])。本文采用分子动力学模拟方法研究了温度对吡啶离子液体N-丁基吡啶四氟硼酸盐[BPy][BF_4]、N-己基吡啶四氟硼酸盐[HPy][BF_4]、N-辛基吡啶四氟硼酸盐[OPy][BF_4]性质的影响,获得了体系的密度、自扩散系数、电导率。部分研究结果如图1所示。
Ionic liquids(ILs) are compounds composed of cations and anions that exist as liquids at room temperature. ILs have attracted a great deal of attention because of their many advantages, including ignorable vapor pressure, low melting point, wide liquid temperature range, and good thermal stability. Temperature can influence many physical and chemical properties of ionic liquids, such as density, viscosity and conductivity. This paper studies the influences of different temperature on the properties of pyridinium ionic liquids [C_nPy][BF_4](n=4, 6, 8) by molecular dynamics simulation.
引文
[1]Zhu,G.;Wang,Y.;Zhang,L.;Luo,Y.;Sha,M.;Xu,X.J.Mol.Liq.2015,203:153-158.
[2]Rogers,R.D.;Seddon,K.R.Science,2003,302:792-793.
[3]Noda,A.;Hayamizu,K.;Watanabe,M.J.Phys.Chem.B.2001,105(20):4603-4610.
[4]Henritzi,P.;Bormuth,A.;Klameth,F.;Vogel,M.J.Chem.Phys.2015,143(16):164502.