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| Author(s): |
Fernando da Silva
Total Authors: 1
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| Document type: | Master's Dissertation |
| Press: | São Paulo. |
| Institution: | Universidade de São Paulo (USP). Instituto de Física (IF/SBI) |
| Defense date: | 2011-09-22 |
| Examining board members: |
Sylvio Roberto Accioly Canuto;
Luiz Carlos Gomide Freitas;
Marcio Teixeira do Nascimento Varella
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| Advisor: | Sylvio Roberto Accioly Canuto |
| Abstract | |
In this work, a combination of quantum mechanics, Monte Carlo simulations and thermodynamic perturbation theory was used to study the solvation of ethylene carbonate (EC) and propylene carbonate (PC) in water. The liquid structures was generated by NVT Monte Carlo simulation using standard procedures for the Metropolis sampling technique. The auto-correlation function of the energy was used to analyse the statistical correlation between the configurations (carbonates + hydrogen bonds sorrounded by 350 water molcules treated as point charges) were smpled from the simulations and dipole moment calculations, at the MP2/ aug-cc-pvDZ, were performed. On average, 1,4 hydrogen bonds were formed between water and the solutes (EC or PC). An average dipole momento of 9,9 ± 0,2 D was obtained for EC-water and 10,6 ± 0,2 D for PC-water. Finally, Monte Carlo simulations in the NPT ensemble combined with free energy pertubation technique were used to determine solvation free energies, and the results were Gsolv = -15,1 ± 0,8 kcal/mol for EC in water and Gsolv = -15,3 ± 1,2 kcal/mol for PC in water. The analysis of these results leads to the conclusion that EC and PC are equally stable in aqueous solution, i.e, the methylation hás no effect on the solvation of PC and no influence on the hydrogen bond formation. (AU) | |
| FAPESP's process: | 09/03635-1 - Theoretical Studies of the Solubility and Spectroscopic and Magnetic Properties of Carbonates |
| Grantee: | Fernando da Silva |
| Support Opportunities: | Scholarships in Brazil - Master |