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High and low density patches in simulated liquid water
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Ansari, N., Dandekar, R., Caravati, S., Sosso, Gabriele C. and Hassanali, A. (2018) High and low density patches in simulated liquid water. The Journal of Chemical Physics, 149 (20). 204507. doi:10.1063/1.5053559 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.5053559
Abstract
We present insights into the nature of structural heterogeneities in liquid water by characterizing the empty space within the hydrogen bond network. Using molecular dynamics simulations, we show that density fluctuations create regions of empty space characterized by a diverse morphology – from spherical to fractal-like voids. These voids allow for the identification of low and high density patches of the liquid, encompassing short (0.3-0.5 nm) as well as long (1-2 nm) length-scales. In addition, we show that the formation of these patches is coupled to collective fluctuations involving the topology of hydrogen-bonded rings of water molecules. In particular, water molecules in the high density patches tend to be slightly more tetrahedral – which is consistent with the predictions of the hydrophobic effect.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
| Library of Congress Subject Headings (LCSH): | Water -- Molecular aspects, Molecular dynamics, Hydrogen bonding | ||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
| Publisher: | American Institute of Physics | ||||||||
| ISSN: | 0021-9606 | ||||||||
| Official Date: | 2018 | ||||||||
| Dates: |
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| Volume: | 149 | ||||||||
| Number: | 20 | ||||||||
| Article Number: | 204507 | ||||||||
| DOI: | 10.1063/1.5053559 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Date of first compliant deposit: | 17 January 2019 | ||||||||
| Date of first compliant Open Access: | 18 January 2019 |
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