dorsal/arxiv
View SchemaThe Hydration Number of Li+ in Liquid Water
| Authors | Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer, Joel D. Kress, Richard L. Martin, Antonio Redondo |
|---|---|
| Categories | |
| ArXiv ID | physics/0001011 |
| URL | https://arxiv.org/abs/physics/0001011 |
| Journal | J. Am. Chem. Soc. 122, 966-967 (2000) |
Abstract
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be four. The instability of a six water molecule inner sphere complex relative to four-coordinated structures is confirmed by an `ab initio' molecular dynamics calculation. A classical Monte Carlo simulation equilibrated 26 water molecules with a rigid six-coordinated Li(H2O)6+ complex with periodic boundary conditions in aqueous solution. With that initial configuration for the molecular dynamics, the six-coordinated structure relaxed into four-coordinated arrangements within 112 fs and stabilized. This conclusion differs from prior interpretations of neutron and X-ray scattering results on aqueous solutions.
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"abstract": "A theoretical treatment based upon the quasi-chemical theory of solutions\npredicts the most probable number of water neighbors in the inner shell of a\nLi+ ion in liquid water to be four. The instability of a six water molecule\ninner sphere complex relative to four-coordinated structures is confirmed by an\n`ab initio\u0027 molecular dynamics calculation. A classical Monte Carlo simulation\nequilibrated 26 water molecules with a rigid six-coordinated Li(H2O)6+ complex\nwith periodic boundary conditions in aqueous solution. With that initial\nconfiguration for the molecular dynamics, the six-coordinated structure relaxed\ninto four-coordinated arrangements within 112 fs and stabilized. This\nconclusion differs from prior interpretations of neutron and X-ray scattering\nresults on aqueous solutions.",
"arxiv_id": "physics/0001011",
"authors": [
"Susan B. Rempe",
"Lawrence R. Pratt",
"Gerhard Hummer",
"Joel D. Kress",
"Richard L. Martin",
"Antonio Redondo"
],
"categories": [
"physics.chem-ph",
"physics.bio-ph"
],
"journal_ref": "J. Am. Chem. Soc. 122, 966-967 (2000)",
"title": "The Hydration Number of Li+ in Liquid Water",
"url": "https://arxiv.org/abs/physics/0001011"
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