Dynamics and structure of iron hydroxide in high temperature and supercritical water

Abstract

In order to model the behaviour of neutral and ionic species in pressurized water reactor (PWR) and supercritical water reactor (SCWR) heat transport system, the dynamics and structure of iron hydroxide under sub and supercritical conditions are examined by using molecular dynamic (MD) simulation. Radial distribution functions (RDF), diffusion coefficients of Fe²⁺ are investigated; binding energy and IR spectra for different size clusters are also given.