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离子液体溶液体系内不均质结构的分子模拟
Authors
刘晓敏
张锁江
Publication date
1 January 2013
Publisher
Abstract
近年来,离子液体在分离、催化、生物医药乃至国防军工等方面都得到了广泛的应用1。然而,宏观上看似均匀的离子液体可能在分子、纳微等尺度上呈现不均质结构等。通常情况下离子液体的阳离子可划分为极性基团与非极性基团,因此存在明显的两亲性。针对全原子模型精确但计算量大及粗粒化模型计算速度快精确度低的问题,我们采用了联合原子力场分别针对纯离子液体及溶液体系进行了非均质结构的研究2,3。联合原子模型在保证计算精度的同时较大幅度的缩减计算量,尤其对于烷基链较长的离子液体效果更加明显。研究表明,在离子液体含量很低的情况下,离子液体主要以"溶剂化的离子、离子对"形式存在;随着离子液体的不断加入,离子液体及水分子各自...</p
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Last time updated on 09/11/2016