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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Realistic Ion Dynamics through Charge Renormalization in Nonaqueous Electrolytes
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Realistic Ion Dynamics through Charge Renormalization in Nonaqueous Electrolytes

机译：非水电解质电荷重整的现实离子动力学

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摘要

While many practically important electrolytes contain lithium ions, interactions of these ions are particularly difficult to probe experimentally because of their small X-ray and neutron scattering cross sections and large neutron absorption cross sections. Molecular dynamics (MD) is a powerful tool for understanding the properties of nonaqueous electrolyte solutions from the atomic level, but the accuracy of this computational method crucially depends on the physics built into the classical force field. Here, we demonstrate that several force fields for lithium bistriflimide (LiTFSI) in acetonitrile yield a solution structure that is consistent with the neutron scattering experiments, yet these models produce dramatically different ion dynamics in solution. Such glaring discrepancies indicate that inadequate representation of long-range interactions leads to excessive ionic association and ion-pair clustering. We show that reasonable agreement with the experimental observations can be achieved by renormalization of the ion charges using a "titration" method suggested herewith. This simple modification produces realistic concentration dependencies for ionic diffusion and conductivity in <2 M solutions, without loss in quality for simulation of the structure.
机译：虽然许多实际重要的电解质含有锂离子，但由于其小的X射线和中子散射横截面和大中子吸收横截面，这些离子的相互作用特别难以实验探测。分子动力学（MD）是一种强大的工具，用于了解来自原子水平的非水电解质溶液的性质，但这种计算方法的准确性至关重要地取决于内置于经典力场中的物理。这里，我们证明乙腈中的锂亲本质（LITFSI）的几个力场产生与中子散射实验一致的溶液结构，但这些模型在溶液中产生了显着的不同离子动力学。这种明显的差异表明远程相互作用的表示不足导致过多的离子关联和离子对聚类。我们表明，通过使用此处提出的“滴定”方法，可以通过对离子电荷的重整化来实现与实验观察的合理协议。这种简单的修改在<2米的溶液中产生了离子扩散和电导率的现实浓度依赖性，而没有质量损失的结构。

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