Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution

Hummer, Gerhard; Soumpasis, Dikeos Mario; Neumann, Martin

doi:10.1080/00268979400100771

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Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution

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Hummer, Gerhard
Department of Molecular Biology, MPI for Biophysical Chemistry, Max Planck Society;
Institut für Experimentalphysik, Universität Wien, Wien, Austria;

Soumpasis, Dikeos Mario
Department of Molecular Biology, MPI for Biophysical Chemistry, Max Planck Society;

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Hummer, G., Soumpasis, D. M., & Neumann, M. (1994). Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution. Molecular Physics, 81(5), 1155-1163. doi:10.1080/00268979400100771.

Cite as: https://hdl.handle.net/21.11116/0000-0009-239D-F

Abstract

Ion-ion correlation functions of a 5M NaCl-SPC water model were calculated by molecular dynamics and Monte Carlo simulations. No paired anions were found in contradiction with the extended reference-interaction-site model theory predicting Cl-Cl pairs for the same model. In order to check for a possible water model dependence the transferable interacting point sites model was also considered. Calculations for a 5 M solution using molecular dynamics and for a single chloride pair in water using constrained molecular dynamics again did not show the formation of anion pairs in contact.