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| Author(s): |
Sérgio Minoru Urahata
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | São Paulo. |
| Institution: | Universidade de São Paulo (USP). Instituto de Física (IF/SBI) |
| Defense date: | 1999-05-21 |
| Examining board members: |
Sylvio Roberto Accioly Canuto;
Vera Bohomoletz Henriques;
Mauro Carlos Costa Ribeiro;
Maria Cristina dos Santos;
Munir Salomão Skaf
|
| Advisor: | Sylvio Roberto Accioly Canuto |
| Abstract | |
The hydrophobic effect is studied for the benzene-water system. The properties of the hydrogen bond between the water molecules around the benzene is evaluated using both classical and quantum mechanical methods. Hydrophobic hydration analysis shows that the hydrogen bond interaction is stronger in the presence of benzene. This is verified both by ab initio quantum mechanical methods and classical Monte Carlo simulation. Temperature dependence is investigated. Although increasing temperature increases the disorder the hydrogen bonds between the water molecules are still stronger for those in the proximities of the benzene. Hydrophobic interaction is also investigated. It is seen that the benzene-benzene interaction is stronger in the water environment. (AU) | |