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Ion disturbance and clustering in the NaCl water solutions

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Abstract

Ion clustering and the solvation properties in the NaCl solutions are explored by molecular dynamics simulations with several popular force fields. The existence of ions has a negligible disturbance to the hydrogen bond structures and rotational mobility of water beyond the first ion solvation shells, which is suggested by the local hydrogen bond structures and the rotation times of water. The potential of mean force (PMF) of ion pair in the dilute solution presents a consistent view with the populations of ion clusters in the electrolyte solutions. The aggregation level of ions is sensitive to the force field used in the simulations. The ion-ion interaction potential plays an important role in the forming of the contact ion pair. The entropy of water increases as the ion pair approaches each other and the association of ion pair is driven by the increment of water entropy according to the results from the selected force fields. The kinetic transition from the single solvent separated state to the contact ion pair is controlled by the enthalpy loss of solution.

Ion pairing and ion induction to solvent play an important role in the protein folding and chemical reactions in the water solutions. The existence of ions has a negligible disturbance to the hydrogen bond structures and rotational mobility of water beyond the first ion solvation shells in the NaCl solutions. The clustering level of ions is sensitive to the force field used in the simulations. The formation of NaCl ion pair in the dilute solution is driven by the entropy increment of water

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Acknowledgments

The authors greatly thank Professor Jay William Ponder for providing the Tinker program. This work is supported by National Natural Science Foundation of China (No. 20873055, 21176029).

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Authors and Affiliations

  1. Institute of Chemistry, Chemical engineering and food safety, Bohai University, Jinzhou, 121000, China

    Qiang Zhang & Xia Zhang

  2. Institute of Chemistry and Chemical engineering, Liaoning Normal University, Dalian, 116029, China

    Dong-Xia Zhao

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  1. Qiang Zhang
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  2. Xia Zhang
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  3. Dong-Xia Zhao
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Correspondence to Qiang Zhang.

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Zhang, Q., Zhang, X. & Zhao, DX. Ion disturbance and clustering in the NaCl water solutions. J Mol Model 19, 661–672 (2013). https://doi.org/10.1007/s00894-012-1581-2

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  • DOI: https://doi.org/10.1007/s00894-012-1581-2

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