Academy of Mathematics and Systems Science, CAS
Colloquia & Seminars

Speaker:	Prof. Shibin Dai，University of Alabama, Tuscaloosa, AL, USA
Inviter:	陈志明院士
Title:	Phase-Field Free Energy and Boundary Force for Molecular Solvation
Time & Venue:	2019.6.3 10:00-11:00 N702
Abstract:	We discuss a phase-field variational model for the solvation of charged molecules with implicit solvent. The solvation free-energy functional of all phase fields consists of the surface energy, solute excluded volume and solute-solvent van der Waals dispersion energy, and electrostatic free energy. The last part is defined through the electrostatic potential governed by the Poisson-Boltzmann equation in which the dielectric coefficient is defined through a phase field. We prove Gamma-convergence of the phase field free-energy functional to its sharp-interface limit. We also define the dielectric boundary force for any phase field as the negative first variation of the free-energy functional, and prove the convergence of such force to the corresponding sharp-interface limit.