Modelling and Numerical Methods for Many Body Interaction in Electrolytes


Manman Ma, Institute of Natural Sciences, SJTU


2017.01.13 10:30-11:30


520 Pao Yue-Kong Library


Effects of electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose continuum electrostatic models for the treatment of these effects in the framework of the self-consistent field theory, which result in a self-energy modified Poisson-Nernst-Planck (PNP) or Poisson-Boltzmann (PB) equation together with state equations for the self energy and the dielectric function. We develop efficient numerical methods and show the significant importance of correlation and dielectric inhomogeneity. Both asymptotic and numerical methods are proposed for the solution of a generalized DH equation, which has been shown to capture the ionic correlation and dielectric self energy. The modified self-consistent field model is shown to agree well with particle-based Monte Carlo simulations. The differential capacitance of electric double-layer capacitors is also studied by developing this generalized model.