Temperature dependence of electron solvation in small water cluster

Mohammad Anis, Purdue University

Abstract

We combine classical molecular dynamics simulations and quantum density functional theory calculations to study the electron affinity of the water octamer. The atomistic simulations provide a sample of the cluster's conformations as a function of the temperature, on which the density functional calculations are carried on. As the temperature increases the cluster undergoes its characteristic phase change, which is also reflected by an increase on its total dipole moment. The quantum calculations indicate that the large dipole moment conformation have a high electron affinity.

Degree

M.S.

Advisors

Hu, Purdue University.

Subject Area

Atoms & subatomic particles

COinS