(191u) Transport and Thermodynamic Properties of Sp-Bonded Liquid Metals: Molecular Dynamics Simulations and Hard Sphere Perturbation Theories
AIChE Annual Meeting
2010
2010 Annual Meeting
Engineering Sciences and Fundamentals
Poster Session: Thermodynamics and Transport Properties
Monday, November 8, 2010 - 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. Sensitivity of the calculated values to the form of the interionic potential is studied and the values are compared with available experimental data. Predictions of the 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.