Atomistic Simulation Centre, Queen's University Belfast, Belfast BT7 1NN, UK.
J Phys Chem B. 2009 Aug 27;113(34):11642-8. doi: 10.1021/jp904060y.
Water solutions of representative ([C4mim][Cl] and [C4mim][Tf2N]) room temperature ionic liquids (ILs) in contact with a neutral lipid bilayer made of cholesterol molecules has been investigated by molecular dynamics simulations based on an empirical force field model. The results show that both ILs display selective adsorption at the water-cholesterol interface, with partial inclusion of ions into the bilayer. In the case of [C4mim][Cl], the adsorption of ions at the water-cholesterol interface is limited by a sizable bulk solubility of the IL, driven by the high water affinity of [Cl]-. The relatively low solubility of [C4mim][Tf2N], instead, gives rise to a nearly complete segregation of the IL component on the bilayer, altering its volume, compressibility, and electrostatic environment. The computational results display important similarities to the results of recent experimental measurements for ILs in contact with phospholipid model membranes (see Evans, K. O. Int. J. Mol. Sci. 2008, 9, 498-511 and references therein).
采用基于经验力场模型的分子动力学模拟方法，研究了代表性([C4mim][Cl]和[C4mim][Tf2N])室温离子液体（ILs）在水-胆固醇中性脂质双层界面的相互作用。结果表明，两种 IL 均在水-胆固醇界面表现出选择性吸附，部分离子被纳入双层。对于[C4mim][Cl]，由于[Cl]-对水的高亲和力，离子在水-胆固醇界面的吸附受到 IL 较大的体相溶解度的限制。相比之下，[C4mim][Tf2N]的溶解度较低，导致 IL 成分几乎完全在双层上分离，从而改变了双层的体积、压缩性和静电环境。计算结果与最近 IL 与磷脂模型膜相互作用的实验测量结果（参见 Evans，K. O. Int. J. Mol. Sci. 2008, 9, 498-511 及其参考文献）显示出重要的相似性。
