Nonequilibrium techniques for the calculation of free energies using molecular simulation

Data: 
28/03/2024 - 10:00 até 11:00
Palestrante: 
Prof. Dr. Maurice de Koning – Instituto de Física Gleb Wataghin da UNICAMP
Local: 
Local: Sala de Seminários José Roberto Leite - Edifício Alessandro Volta (bloco C)
Resumo: 

In this talk we discuss the application of nonequilibrium simulation 
methods toward the calculation of free energies of classical systems 
in thermal equilibrium using molecular simulation techniques. In 
particular, we address close-to-equilibrium processes for which 
linear-response theory is adequate and discuss a variety of approaches 
that allow the computation of thermodynamic coexistence conditions 
between different condensed-matterphases.

Desenvolvido por IFUSP