Minicurso "Atomistic simulation of structural and physical properties of carbon materials"

No período de 07 a 10/04/2014, das 10 às 12 h, no Auditório do prédio do PPGFIS (CCE/UFES), será ministrado o minicurso  "Atomistic simulation of structural and physical properties of carbon materials", organizado pelo Prof. Jair Carlos Checon de Freitas (DFIS) e ministrado pelo Prof. Jean-Marc Leyssale (Université de Bordeaux - França). O público alvo será docentes, pesquisadores e alunos de graduação e/ou pós-graduação atuando em temas correlatos.

07/04/2014 (2ª-feira)
10-12 h

1. Basics of statistical mechanics:
- Interactions.
- Atoms in motion.
- Experimental observables.
- Statistical ensembles in thermodynamics.

08/04/2014 (3ª-feira)
10-12 h

2. Molecular Simulations:
- Molecular Dynamics.
- Metropolis Monte Carlo.
- Simulations in various ensembles.

09/04/2014 (4ª-feira)
10-12 h

3. Applications:
- Adsorption/transport properties of gas in a porous solid:
i. Adsorption.
ii. Self –diffusivity.
iii. Transport diffusivity.

10/04/2014 (5ª-feira)
10-12 h

4. Applications:
- Structure of dense disordered materials:
i. Reactive force fields.
ii. Simulations constrained by experiments.
iii. Ab initio MD.
- Mechanical and thermal properties of pyrocarbons:
i. Elastic properties.
ii. Thermal conductivity.