Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5412226 | Journal of Molecular Liquids | 2012 | 8 Pages |
Abstract
⺠QM/MM and ONIOM-XS MD simulations of liquid water have been performed. ⺠The arrangement of hydrogen bonds in liquid water is found to be rather flexible. ⺠Large fluctuations in the number of hydrogen bonds were found, ranging from 2 to 6, with the prevalent value of 4. ⺠Numerous water exchange mechanisms were observed, with either “short-live” or “long-live” exchange periods.
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Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sukhontip Thaomola, Anan Tongraar, Teerakiat Kerdcharoen,