Papers by Keyword: Mean-Square Displacement

Abstract: Molecular dynamics simulation of methane and ethane is carried out to study the kinetic energy, potential energy and total energy in liquid and gas phases. The Lennard- Jones potential is employed to compute force and intermolecular potential with N = 125, 216, 343, 512 particles for 105 time steps. The mean square displacement and self diffusivity for liquid and gas phase for methane and ethane are also investigated and report trends in diffusivities in x, y, and z components. It is found that the diffusion coefficient of liquid methane is higher than that of liquid ethane. The Liquid state of methane and ethane shows higher diffusivity than the gaseous states.

Abstract: Structural and dynamical properties of the rapid solidification process of liquid Ge have been investigated by molecular-dynamics calculations based on the Stillinger-Weber potential. The variations of microstructures during the solidification process are analyzed by the self-diffusion coefficient D(T), pair correlation function g(r) curves and the HA bond-type index method. The melting point implicated in D(T) is about 2100 K. The pair correlation function g(r) obtained by the simulated in liquid Ge is good agreement with experiment, the fist-peak of g(r) gradually becomes higher and sharper with the temperature decreasing, when temperature drops to 1400 K, the second-peak of g(r) begins to split. The change of HA bond-type indicated that the most important structural change occurs in the temperature range 1400 K-700 K.

Abstract: Based on silsesquioxanes (SSO) derived from hydrolytic condensation of (–glycidoxylpropyl) trimethoxysilane (GPMS) and tetraethoxysilane (TEOS), two hybrid films, f-GPMS-TEOS-SSO (f-GTS) modified with 10 wt-% TEOS and f-GTS modified with 50 wt-% DGEBA (f-GTSD), were prepared. The anticorrosion properties (corrosion potential, Ecorr, and corrosion current density, Icorr) of the bare aluminum alloy (AA) and the two films on AA were tested by electrochemical measurements with typical potentiodynamic polarization curves. The Icorr values of three samples were significantly different with the order of f-GTSD

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