(193c) Transport Properties of Liquid Metals: Molecular Dynamics and Hard Sphere Perturbation Theories
AIChE Annual Meeting
2011
2011 Annual Meeting
Engineering Sciences and Fundamentals
Poster Session: Thermodynamics and Transport Properties
Monday, October 17, 2011 - 6:00pm to 8:00pm
Self-diffusion coefficients of sp-bonded liquid metals are studied using
molecular dynamics (MD) simulations over a wide range of temperatures, and
compared with available experimental data.
Predictions of hard sphere perturbation theories for diffusivity are
compared to the MD simulations and the validity of these theories is thereby
assessed. Results for the Helmholtz free energy and the internal energy are
also presented.