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Hydration structure of Na + , K + , F − , and Cl − in ambient and supercritical water: A quantum mechanics/molecular mechanics study

✍ Scribed by Ma, Haibo

Book ID
121811994
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
614 KB
Volume
114
Category
Article
ISSN
0020-7608

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## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct