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Bulk and Interfacial Behavior of Ionic Liquids from Molecular Dynamics Simulations

机译:分子动力学模拟离子液体的体积和界面行为

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Results of molecular dynamics simulations using many-body polarizable APPLE&P force field are presented for 34 ionic liquids covering a broad range of cations and anions. The relation between ionic liquid transport properties (ion self-diffusion coefficient and conductivity), thermodynamic properties (molar volume and heat of vaporization) and cation-anion binding energies are presented. Development of the nonpolarizable united atom force field for alkylpyrrolidinium and tetraalkyl ammonium-based ionic liquids is reported. The nonpolarizable force field yielded higher activation energy for ion transport as a function of temperature and slightly lower heat of vaporization compared to MD simulation results using polarizable APPLE&P force field. Interfacial properties of N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonyl imide ([pyr_(13)][TFSI]) near a graphite electrode and confined in nanopores have been studied as a function temperature, electrode potential or the size of the nanopore. A camel shaped differential capacitance as a function of applied potential is reported for the flat surface electrode and is correlated with the changes of the interfacial structure.
机译:使用多体极化APPLE&P力场分子动力学模拟的结果表示为34个的离子液体覆盖宽范围的阳离子和阴离子。离子液体输运性质(离子自扩散系数和电导率),热力学性质(摩尔体积和汽化热)和阳离子 - 阴离子的结合能之间的关系被呈现。报道了烷基吡咯烷和四烷基铵基离子液体的不可极化联合原子力场的发展。所述不可极化力场离子迁移作为温度的函数,并且相比于使用可极化APPLE&P力场MD模拟结果汽化的略低热产生更高的活化能。 N-甲基-N-丙基双(三氟甲烷)磺酰亚胺的界面性质([pyr_(13)] [TFSI])附近的石墨电极和纳米孔局限于已被研究作为函数温度,电极电位或的大小纳米孔。骆驼形差分电容作为施加电势的函数报道了平坦表面电极并与界面结构的变化相关。

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