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| Author(s): |
Vítor Fidalgo Cândido
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | Campinas, SP. |
| Institution: | Universidade Estadual de Campinas (UNICAMP). Instituto de Física Gleb Wataghin |
| Defense date: | 2023-08-25 |
| Examining board members: |
Maurice de Koning;
Ricardo Luís Doretto;
Roberto Gomes de Aguiar Veiga;
José Antônio Brum;
Caetano Rodrigues Miranda
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| Advisor: | Maurice de Koning |
| Abstract | |
This work is a study on classical mechanics atomistic simulations and what can be achieved with them using out of equilibrium processes. It has three distinct goals in three different areas. First it proposes a methodology to calculate free energy and entropy for super-ionic systems allowing for more reliable and precise calculations of phase transition points. It exemplifies this method calculating the melting point for a face centered cubic (CFC) super-ionic water phase. Then it proposes a new method using simulated annealing to randomly generate different possible protonic configurations for hexagonal ice. It shows that this method works well when studying systems with large disordered regions like grain boundaries, something that previous methods have a hard time doing. Finally it investigates the relationship between configurational entropy and the glass transition on super-cooled liquids proposing a method to calculate this entropy directly from the generated configurations using information theory (AU) | |
| FAPESP's process: | 18/16572-7 - Simulation of rare events using nonequilibrium processes |
| Grantee: | Vitor Fidalgo Candido |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |