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Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment
Author(s) -
Réal Florent,
Vallet Valérie,
Masella Michel
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25779
Subject(s) - pairwise comparison , chemistry , aqueous solution , chemical physics , halide , molecule , computational chemistry , carboxylate , potential of mean force , solvent , ion , polarizability , force field (fiction) , solvation , molecular dynamics , physics , computer science , stereochemistry , inorganic chemistry , organic chemistry , quantum mechanics , artificial intelligence
We propose a general strategy to remediate force‐field artifacts in describing pairwise interactions among similar molecules M in the vicinity of another chemical species, C , like water molecules interacting at short distance from a monoatomic ion. This strategy is based on introducing a three‐body potential energy term that alters the pairwise interactions among M ‐type molecules when they lie at short range from the species C . In other words the species C is the center of a space domain where the pairwise interactions among the molecules M is altered. Here, we apply it to improve the description of the water interactions provided by the polarizable water model TCPE/2013 in the vicinity of halides, from F − to At − , and of the prototypical carboxylate anion CH 3 COO − . We show the accuracy and the transferability of such an approach to investigate not only the hydration process of single anions but also of a salt solution NH 4 + / Cl ‐ in aqueous phase. This strategy can be used to remediate the drawbacks of any kind of force fields. © 2019 Wiley Periodicals, Inc.