Informal Statistical Phyics Seminar - CANCELLED

Date
Tue, Mar 28, 2017 1:15 pm - 2:15 pm
Location
IPST Conference Room 1116

Description

Speaker Name: Dr. Jocelyn Rodgers

Speaker Institution: Maret School, Washington DC

Title: Modeling Water and Ion Solvation using Multipoles

Abstract: The differences in the solvation of ions in water play an important role in chemistry and biology, yet aspects of the solvation process for different ions remain difficult to capture in atomistic computer simulations. One possible explanation for these difficulties lies in the form of the water model itself. A recently developed single-site-multipole (SSMP) model of water captures properties of liquid water over a range of temperatures and pressures with remarkable accuracy compared to both nonpolarizable and polarizable multi-site models. In this talk, we introduce this model and discuss the application of this model to the solvation of anions and cations. Through the inclusion of hexadecapole-monopole interactions, solvation of cations in SSMP water leads to agreement of the orientational distribution of water molecules around the cations with the ab initio molecular dynamics results, unlike typical multi-site models.