双三氟甲磺酰亚胺阴离子在乙腈和水中的竞争溶剂化
Competitive Solvation of (Bis)(trifluoromethanesulfonyl)imide Anion by Acetonitrile and Water
摘要：
一个离子被两种或多种溶剂竞争性地溶剂化是决定我们这个世界身份的关键现象之一。极性溶剂中的溶剂化通常源自非加性非共价相互作用。预参数化的势很难捕捉到这些相互作用，除非对每个新系统重复力场推导。随着新化学物种的供应，开发成本急剧增加。这项工作代表了另一种模拟方法，PM 7-MD，通过耦合最新的半经验参数化，PM 7，与运动方程的传播方案和温度耦合。使用（双）（三氟甲磺酰基）酰亚胺阴离子在乙腈和水中的竞争性溶剂化，该工作证明了PM 7-MD的有效性和耐用性。
英文摘要：
Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force field derivation is repeated for every new system. Development cost increases drastically as new chemical species are supplied. This work represents an alternative simulation approach, PM7-MD, by coupling the latest semiempirical parametrization, PM7, with equation-of-motion propagation scheme and temperature coupling. Using a competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion in acetonitrile and water, the work demonstrates efficiency and robustness of PM7-MD.
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