2004
DOI: 10.5488/cmp.7.4.683
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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 coo… Show more

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Cited by 20 publications
(20 citation statements)
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References 34 publications
(54 reference statements)
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“…As already explained above, a good qualitative agreement is obtained with previous results [36, 37, 62, 63]. The pmfs for different ion pairs differ in the relative depth of the first and the second minimum in the function, the first one corresponding to the two ions being in contact (contact ion pair, CIP), and the second minimum correspond to the situation, where the two ions are separated by one water molecule (solvent separated pair, SIP).…”
Section: Resultssupporting
confidence: 91%
“…As already explained above, a good qualitative agreement is obtained with previous results [36, 37, 62, 63]. The pmfs for different ion pairs differ in the relative depth of the first and the second minimum in the function, the first one corresponding to the two ions being in contact (contact ion pair, CIP), and the second minimum correspond to the situation, where the two ions are separated by one water molecule (solvent separated pair, SIP).…”
Section: Resultssupporting
confidence: 91%
“…MMT. Experimental studies of Na + in bulk water lead to Na + coordination numbers in the range 4.4-5.4 76,77 consistent with the results of CPMD simulations 78 which give an average coordination number of 4.9 at 300K. Thus, it appears that our simulations tend to slightly overestimate the average number of water molecules coordinating the Na + ions.…”
Section: Structural Details Of the Interlayer Speciessupporting
confidence: 83%
“…48 Further in this paper we shall illustrate the charge versus size 49 competition with sodium Na + and uranyl UO 2 2+ ions. The ab initio 50 studies [12,13] of NaCl salt in water report that hydration shells of sodi- 51 um ions consist of five or six non-hydrolyzed water molecules, this re- 52 sult is in accordance with data from classical simulations (for example, 53 Ref. [14,15]).…”
supporting
confidence: 81%