Structural study of C2Cl6 by molecular dynamics
English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the literature. A comparison with an experimental neutron scattering structure factor...
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| Tipo de recurso: | tesis de maestría |
| Fecha de publicación: | 2011 |
| País: | España |
| Institución: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2099.1/13139 |
| Acceso en línea: | https://hdl.handle.net/2099.1/13139 |
| Access Level: | acceso abierto |
| Palabra clave: | Hexachloroethane Molecular dynamics Structure factor Radial distribution functions Dinàmica molecular Física nuclear Àrees temàtiques de la UPC::Física::Física molecular |
| Sumario: | English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the literature. A comparison with an experimental neutron scattering structure factor was made obtaining good agreement. A simulated annealing was carried out in a range of 300 to 480K. The radial distribution functions were compared studying the thermal dependence of the structure, the mean square displacements and self diffusion coefficients were also analyzed to complete an image of the structural changes. The transition to the liquid phase is observed above 450K, this is in agreement with the reported melting temperature for this system of 458K. |
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