Free energy, phase equilibria, and all that

One important application of molecular simulation is the calculation of free-energy differences, which are required for analyses of phase and reaction equilibria, solvation, binding affinity, stability, kinetics, and so on. Free energies are not directly represented as an ensemble average; rather they are pure configurational integrals, and this complicates their evaluation by molecular simulation. Methods generally can be categorized into histogram-based techniques, and work-based methods. Each has advantages and pitfalls, and considerable progress has been made over the past two decades to understand and improve them. We discuss these developments, and then consider in particular applications to calculating phase equilibria.

• Thursday, 10 Aug 2023
• 09:55 - 09:25 EDT