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首页> 外文期刊>RSC Advances >The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: a molecular dynamics study
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The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: a molecular dynamics study

机译：四乙基铵/四氟硼酸根离子在不同摩尔浓度的乙腈中的扩散行为和电容：分子动力学研究

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摘要

A molecular dynamics (MD) simulation with the optimized potentials for liquid simulations-all atom (OPLS-AA) force field was carried out to investigate the dynamic behaviors of organic electrolyte molecules between a graphite cathode and anode. This study considered the tetraethylammonium cation (NEt4+) and tetrafluoroborate anion (BF4?) in acetonitrile (ACN) solvent. The predicted NEt4–BF4 solution density at 1 M from the MD isothermal–isobaric ensemble (NPT) is about 0.861 g cm?3, which is very close to the corresponding experimental value. This indicates that the OPLS-AA force field can accurately describe the interactions between these molecules. The detailed diffusion mechanism and the corresponding viscosity solution for different NEt4–BF4 mole fractions were explored. The charge density distribution of electrolyte molecules between the graphite cathode and anode from MD simulation was further used to obtain the potential drop by solving the Poisson equation and to obtain system capacitance. This study provides a method to determine the proper molar concentration of electrolyte NEt4–BF4 in ACN solution which can balance ionic conductivity and capacitance to enhance supercapacitor performance.
机译：进行了分子动力学（MD）模拟，并针对液体模拟优化了所有原子（OPLS-AA）力场，以研究有机电解质分子在石墨阴极和阳极之间的动力学行为。本研究考虑了四乙基铵阳离子（NEt 4 + ）和四氟硼酸根阴离子（BF 4 ？ ）在乙腈（ACN）溶剂中。来自MD等温-等压系综（NPT）的1 M预测NEt 4 -BF 4 溶液密度大约为0.861 g cm ？3 ，非常接近相应的实验值。这表明OPLS-AA力场可以准确地描述这些分子之间的相互作用。探讨了不同NEt 4 –BF 4 摩尔分数的详细扩散机理及相应的粘度溶液。通过MD模拟，进一步利用石墨阴极和阳极之间的电解质分子的电荷密度分布，通过求解泊松方程获得电位降并获得系统电容。本研究为确定ACN溶液中电解质NEt 4 –BF 4 的适当摩尔浓度提供了一种方法。可以平衡离子电导率和电容以增强超级电容器性能。

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