Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction,The Journal of Physical Chemistry B

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Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-07-22 , DOI: 10.1021/acs.jpcb.1c05303
Philip Loche ₁ , Patrick Steinbrunner ₁ , Sean Friedowitz ₂ , Roland R Netz ₁ , Douwe Jan Bonthuis ₃

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The poor performance of many existing nonpolarizable ion force fields is typically blamed on either the lack of explicit polarizability, the absence of charge transfer, or the use of unreduced Coulomb interactions. However, this analysis disregards the large and mostly unexplored parameter range offered by the Lennard-Jones potential. We use a global optimization procedure to develop water-model-transferable force fields for the ions K⁺, Na⁺, Cl^–, and Br^– in the complete parameter space of all Lennard-Jones interactions using standard mixing rules. No extra-thermodynamic assumption is necessary for the simultaneous optimization of the four ion pairs. After an optimization with respect to the experimental solvation free energy and activity, the force fields reproduce the concentration-dependent density, ionic conductivity, and dielectric constant with high accuracy. The force field is fully transferable between simple point charge/extended and transferable intermolecular potential water models. Our results show that a thermodynamically consistent force field for these ions needs only Lennard-Jones and standard Coulomb interactions.

中文翻译：

通过同时优化离子溶剂化和离子-离子相互作用获得水中的可转移离子力场

许多现有非极化离子力场的性能不佳通常归咎于缺乏明确的极化性、缺乏电荷转移或使用未减少的库仑相互作用。但是，该分析忽略了 Lennard-Jones 势能提供的大且大部分未开发的参数范围。我们使用全局优化程序为离子 K ⁺、Na ⁺、Cl ^–和 Br ^–开发水模型可转移力场在使用标准混合规则的所有 Lennard-Jones 相互作用的完整参数空间中。四个离子对的同时优化不需要额外的热力学假设。在对实验溶剂化自由能和活性进行优化后，力场以高精度再现浓度相关的密度、离子电导率和介电常数。力场在简单的点电荷/扩展和可转移的分子间势水模型之间是完全可转移的。我们的结果表明，这些离子的热力学一致力场只需要 Lennard-Jones 和标准库仑相互作用。

更新日期：2021-08-06

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