Self-Consistent Continuum Theory and Monte Carlo Simulations for Coulomb Many-Body Systems in Inhomogeneous Environments

Zhenli Xu
Department of Mathematics and Institute of Natural Sciences
Shanghai Jiao Tong University


ABSTRACT

In this talk, I will present recent work on modeling and simulations of nanoscale electrostatic systems in inhomogeneous dielectric media with strong many-body correlation effects. We consider Monte Carlo simulations and continuum models by self-consistent field theory for electrolytes including dielectric-boundary, ion-correlation, and excluded-volume effects. For particle simulations, we developed efficient algorithm for treating dielectric interfaces. For continuum theory, we derived self-energy-modified Poisson-Boltzmann equations for equilibrium systems and Poisson-Nernst-Planck equations for charge transport. We studied the asymptotic properties of the models, discussed efficient algorithms for these PDE models. By both continuum and particle simulations, we attempt to understand many-body properties of systems with dielectric interfaces, arising from soft matter and biological applications.