car-parrinello molecular dynamics simulations of na+-cl- ion pair in liquid water

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ID: 159743
2004
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Abstract
The aqueous solvation shell of a Na+-Cl- pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na+ ion is found to be octahedral with one vacant position for both states. In the contact state one of the water molecules is substituted by the Cl- ion. The first hydration shell of the Cl- is less structured and strongly effected by the proximity of the Na+ in the contact state. The oxygen coordination numbers for Na+ and Cl- are 4.9 and 5.6 for the water-mediated state, and 3.6 and 6.4 for the contact state. The corresponding hydrogen coordination numbers are 10.9 and 5.2; 9.2 and 3.9, respectively.
Reference Key
j.m.khalack2004condensedcar-parrinello Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;J.M.Khalack;A.P.Lyubartsev
Journal conference on human factors in computing systems - proceedings
Year 2004
DOI
10.5488/CMP.7.4.683
URL
http://dx.doi.org/10.5488/CMP.7.4.683
Keywords
ab initio molecular dynamics hydration sodium ion chloride ionphysics

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