Structure and dynamics of methanol in wa
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Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode
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Article
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2010
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John Wiley and Sons
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English
⚖ 169 KB
👁 2 views
## 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