Home

Time and Place

Monday, 25 November to Thursday, 28 November 2019

Fluminense Federal University

Niterói, Rio de Janeiro, Brazil

http://compchem.uff.br/

Instructor Contact

Description

The ability to predict equilibrium phase behavior and interpret the underlying intermolecular interactions is of utmost importance for a wide range of physical, biological, and environmental processes. Herein lies the central importance of the ability to compute the solvation free energy. The solvation free energy corresponds to the change in Gibbs free energy of taking a solute from a non-interacting ideal gas state to the solution phase at the same molecular density. It can be used for both quantitative equilibrium calculations, and additionally, it is due to the effect of intermolecular interactions in solution, shedding insight into the underlying intermolecular driving forces.

In this short course I will present a brief introduction to computing solvation free energies using molecular simulation perturbation-based methods. The use of these methods will be demonstrated in the molecular dynamics simulation package Gromacs. If time and resources permit, we can also discuss the use of electronic structure based methods and linear solvation energy relationships (LSER) to compute the solvation free energy. Select applications will be discussed, including the calculation of Henry’s constants, activity coefficients, partition coefficients, equilibrium solubility, vapor/liquid equilibrium, and liquid/liquid equilibrium.

Acknowledgements

Computational resources for the workshop are generously provided by the Ohio Supercomputer Center.

Andrew S. Paluch, PhD

Department of Chemical, Paper and Biomedical Engineering

Miami University

Email: PaluchAS@MiamiOH.edu

Phone: (513) 529-0784

Google Scholar, ResearchGate, YouTube