Journal
CHEMICAL PHYSICS LETTERS
Volume 538, Issue -, Pages 35-38Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.04.022
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Funding
- NSF [CHE-0957653]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0957653] Funding Source: National Science Foundation
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We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them. (C) 2012 Elsevier B.V. All rights reserved.
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