Non-equilibrium Molecular Dynamics simulation of viscosities of fluoride glass melts has been performed in the temperature range from glass transition point up to above melting point. The temperature dependence of simulated viscosities was compared with the experimental results. The relation between the ...
Since glass is a nonequilibrium material, its properties depend on both composition and thermal history. While most prior studies have focused on equilibrium liquid viscosity, an accurate description of nonequilibrium viscosity is essential for understanding the low temperature dynamics of glass. Departure...
The shear viscosity of n-butane has been computed by the method of molecular dynamics (MD), by both the Green-Kubo technique and a non-equilibrium method employing a weak fictitious external field inducing a symmetric velocity gradient (pure deformational flow). In this last case, non-...
摘要: Reports that nonequilibrium molecular dynamics viscosity simulations of branched and linear alkanes at liquid densities were performed using united-atom and all-atom intermolecular potential models. Evaluation of the effectiveness of the models in predicting fluid viscosity; Simulation algorithms....
T. Shear viscosity of model mixtures by nonequilibrium molecular dynamics. II. Effect of dipolar interactions. J. Chem. Phys. 1996, 105, 2044-2055.S.H. Lee, P.T. Cummings, Shear viscosity of model mixtures by nonequilibrium molecular dynamics I. Argon±krypton mixtures, J. Chem. Phys. ...
Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. The effect of pressure, stearic acid coverage, and level of surface roughness were investigated. The direct contact of asp...
The thermophysical properties of thermal equilibrium and non-equilibrium nitrogen plasmas at high temperatures are presented in this paper. The cut-off of partition functions due to the lowering of the species ionization potential and contributions corresponding to the different electronic cores have been...
The coefficient of viscosity of water is calculated using a simplified model based on the microstructure of water and methods similar to that used by Rice et al. (1961) who studied the non-equilibrium statistical mechanics of simple liquids, such as liquid argon. derived From the Liouville ...
F. (1991). "Non-equilibrium molecular dynamics simulations of structured molecules: Part I. Isomeric effects on the viscosity of butnaes", Mol. Phys., 72,831.Rowley, R.L. and Ely, J.F. (1992) Non-Equilibrium Molecular Dynamics Simulations of Structured Molecules. II. Isomeric Effects on ...
Determination of the shear viscosity of atomic liquids by nonequilibrium molecular dynamics molecular- dynamics study. Mol. Phys. 1980;40:515-519.Singer, K.; Singer, J.V.L.; Fincham, D.: Determination of the shear viscosity of atomic liquids by non-equilibrium molecular dynamics, Molec. ...