Modeling electric properties of solid-liquid interface from density functional theory based molecular dynamics

报告题目:Modeling electric properties of solid-liquid interface from density functional theory based molecular dynamics

报告人:Chao Zhang(University of Cambridge, UK)

时间:4月10日(周一)下午3:00

地点:卢嘉锡楼202报告厅

摘要:

    The state-of-art density functional theory based molecular dynamics (DFTMD) modeling of oxide-liquid interfaces focuses on the structural and dynamical properties at the point of zero charge. However, the surfaces are charged as a response to the pH of the electrolyte solution and form protonic electric double layers (EDL). Computing electric properties (such as dielectric constant and capacitance) is at the core of modeling EDL at charged interfaces and indeed very challenging because of finite size error and slow relaxation time.
 
    In this talk, I will give an account of our new developments on DFTMD modeling of electric properties based on concepts and methods from Vanderbilt's modern theory of polarization.