Maginn E J
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA.
J Phys Condens Matter. 2009 Sep 16;21(37):373101. doi: 10.1088/0953-8984/21/37/373101. Epub 2009 Aug 17.
Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual compounds has exploded in the last decade, both at the academic and commercial level. Molecular simulations based on classical potentials have played an important role in helping researchers understand how condensed phase properties of these materials are linked to chemical structure and composition. Simulations have also predicted many properties and unexpected phenomena that have subsequently been confirmed experimentally. The beneficial impact molecular simulations have had on this field is due in large part to excellent timing. Just when computing power and simulation methods matured to the point where complex fluids could be studied in great detail, a new class of materials virtually unknown to experimentalists came on the scene and demanded attention. This topical review explores some of the history of ionic liquid molecular simulations, and then gives examples of the recent use of molecular dynamics and Monte Carlo simulation in understanding the structure of ionic liquids, the sorption of small molecules in ionic liquids, the nature of ionic liquids in the vapor phase and the dynamics of ionic liquids. This review concludes with a discussion of some of the outstanding problems facing the ionic liquid modeling community and how condensed phase molecular simulation experts not presently working on ionic liquids might help advance the field.
离子液体是在接近环境条件下呈液态的盐类。在过去十年中，学术界和商业界对这些不同寻常的化合物的兴趣激增。基于经典势的分子模拟在帮助研究人员理解这些材料的凝聚相性质如何与化学结构和组成相关联方面发挥了重要作用。模拟还预测了许多性质和意外现象，随后这些都得到了实验证实。分子模拟对该领域产生的有益影响在很大程度上归功于时机恰到好处。就在计算能力和模拟方法发展到能够详细研究复杂流体的时候，一类实验人员几乎不了解的新型材料出现并引起了关注。这篇专题综述探讨了离子液体分子模拟的一些历史，然后给出了近期利用分子动力学和蒙特卡罗模拟来理解离子液体结构、小分子在离子液体中的吸附、离子液体在气相中的性质以及离子液体动力学的例子。这篇综述最后讨论了离子液体建模领域面临的一些突出问题，以及目前未从事离子液体研究的凝聚相分子模拟专家如何助力推动该领域发展。
