the molecular dynamics simulation of hydrophobic hydration
碩士 === 國立臺灣大學 === 化學學系 === 84 === We carried out the direct MD simulaion to study the hydrophobic effect of an inert gas molecule in aqueous solution. Both the free energy of water and that of the hydrophobic solution were calculated by adi...
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| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
1996
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| Online Access: | http://ndltd.ncl.edu.tw/handle/62261875826481046268 |
| Summary: | 碩士 === 國立臺灣大學 === 化學學系 === 84 === We carried out the direct MD simulaion to study the hydrophobic
effect of an inert gas molecule in aqueous solution. Both the
free energy of water and that of the hydrophobic solution were
calculated by adiabatic switching processes. The structure of
water molecules around the hydrophobic solute was investigated
by the 3-d distribution function and the polygon analysis
method. We expect to understand more about the interaction
between hydrophobic molecules as water through these
statistical and thermodynamical methods.
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