B C Anusionwu
Articles written in Pramana – Journal of Physics
Volume 72 Issue 6 June 2009 pp 951-967 Research Articles
The mutual diffusion coefficients, activation energy for diffusion, surface concentration and surface tension of the liquid Cd–Ga alloys have been calculated throughout the concentration range using energetics obtained from the theoretical model fits of the experimental thermodynamic data. Our calculations show that Cd–Ga liquid alloys showed immiscibility at a temperature of 723 K between 0.4 and 0.5 atomic fraction of Cd. Within this concentration region and temperature, the mutual diffusion coefficients approached zero values and the activation energy for diffusion reached high peak values of 220 J/mol. It was also observed that within the region of immscibility, the diffusion coefficients do not obey Arrhenius relation over a wide range of temperature.
Volume 75 Issue 3 September 2010 pp 523-536 Research Articles
Detailed classical molecular dynamics simulation of transport coefficients and collision frequencies at high densities in rare gases are presented in this paper with a view to investigate the likely cause of discrepancy between theory and experiments. The results, when compared with experiments, showed an underestimation of the viscosity calculated through the Green–Kubo formalism, but the results are in agreement with some other calculations performed by other groups. The origin of the underestimation was considered in the present work. Analyses of the transport coefficients showed a very high collision frequency which suggested that an atom might spend much less time in the neighbourhood of the fields of force of another atom. The distribution of atoms in the systems adjusts itself to a nearly Maxwellian type that resulted in a locally and temporarily slowly varying temperature. We showed that during collision, the time spent by an atom in the fields of force of other atoms is so small compared with its relaxation time, leading to a possible reduction in local velocity autocorrelation between atoms.