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Ion disturbance and clustering in the NaCl water solutions

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 shell... Full description

Journal Title: Journal of Molecular Modeling 2013, Vol.19(2), pp.661-672
Main Author: Zhang, Qiang
Other Authors: Zhang, Xia , Zhao, Dong-Xia
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 1610-2940 ; E-ISSN: 0948-5023 ; DOI: 10.1007/s00894-012-1581-2
Link: http://dx.doi.org/10.1007/s00894-012-1581-2
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recordid: springer_jour10.1007/s00894-012-1581-2
title: Ion disturbance and clustering in the NaCl water solutions
format: Article
creator:
  • Zhang, Qiang
  • Zhang, Xia
  • Zhao, Dong-Xia
subjects:
  • Force field
  • Ion pairing
  • Ion solvation
  • Potential of mean force
  • Molecular dynamics simulations
ispartof: Journal of Molecular Modeling, 2013, Vol.19(2), pp.661-672
description: 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. Figure 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
language: eng
source:
identifier: ISSN: 1610-2940 ; E-ISSN: 0948-5023 ; DOI: 10.1007/s00894-012-1581-2
fulltext: fulltext
issn:
  • 0948-5023
  • 09485023
  • 1610-2940
  • 16102940
url: Link


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titleIon disturbance and clustering in the NaCl water solutions
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subjectForce field ; Ion pairing ; Ion solvation ; Potential of mean force ; Molecular dynamics simulations
descriptionIon 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. Figure 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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1Figure 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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abstractIon 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. Figure 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
copBerlin/Heidelberg
pubSpringer-Verlag
doi10.1007/s00894-012-1581-2
pages661-672
date2013-02