Computer simulation of the phase diagram of Gaussian overlap models
- Marguta, Ramona Georgeta
- Enrique de Miguel Agustino Director
- Elvira Fátima Martín del Río Director
Defence university: Universidad de Huelva
Fecha de defensa: 30 January 2009
- George Jackson Chair
- Felipe Jiménez Blas Secretary
- Noé García Almarza Committee member
- Carlos Vega de las Heras Committee member
- Amparo Galindo Committee member
Type: Thesis
Abstract
The main goal of the thesis is to determine the phas diagram of different models of elongated molecules by computer simulation. This generaly requires free energy calculation of each phase. We have set up a full range of non-trivial simulation techniques for the calculation of free energy of fluid and solid phases from computer simulation. These techniques have been applied to specific molecular models but can be easily generalized to arbitrary interaction models.