Phase-Field Free Energy and Boundary Force for Molecular Solvation
报告题目(Title)：Phase-Field Free Energy and Boundary Force for Molecular Solvation
报告人(Speaker)：戴世斌 (The University of Alabama)
地点(Place)：后主楼1124室
时间(Time)：2019年6月21日14:00-15:00
邀请人(Inviter)：纪光华
报告摘要
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.
