Molecular dynamics of polyatomic ionic systems: Polarized models and not polarizable
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| Author(s): |
Marcello Ferreira da Costa
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | São Paulo. |
| Institution: | Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) |
| Defense date: | 2005-04-01 |
| Examining board members: |
Mauro Carlos Costa Ribeiro;
Antonio Carlos Borin;
Leo Degreve;
Luiz Carlos Gomide Freitas;
Fernando Rei Ornellas
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| Advisor: | Mauro Carlos Costa Ribeiro |
| Abstract | |
Simulations of molten carbonate salts by the method of Molecular Dynamics (MD) have been performed with the fluctuanting charge (FC) model. The FC model implements the effect of polarization by using method of extended Lagrangian, where the extra variables are the partial charges of the poliatomic ion. The FC model was parametrized by ab inito calculations os a single carbonate anion. Quantum Chemistry calculations bave been used to corroborate the model for the carbonate anion. The investigated systems consist of alkaline carbonate mixtures, Li2CO3/K2CO3, which are used as electrolytes in fuel cells. MD simulations have been used to verify polarization effects on structure and dynamics of the liquid. We study the effect of including anion polarization on the condutivity of the electrolyte. (AU) | |