## 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
Structure and Dynamics of Methanol in a Zeolite
✍ Scribed by Ernst Nusterer; Dr. Peter E. Blöchl; Prof. Dr. Karlheinz Schwarz
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 779 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0044-8249
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