scholarly journals Calculated Self-Diffusion Coefficients for Liquid Argon

1972 ◽  
Vol 25 (5) ◽  
pp. 529 ◽  
Author(s):  
RA Fisher ◽  
RO Watts
Keyword(s):  
Diffusion Coefficients ◽  
Pair Potential ◽  
Liquid Argon ◽  
The Self ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Method Of Molecular Dynamics ◽  
Experimental Values

The method of molecular dynamics has been applied with the Barker?Bobetic pair potential for argon interactions to calculate the self-diffusion coefficients of liquid and dense gaseous argon. These self-diffusion coefficients are compared with experimental values and with values obtained from the Lennard?Jones potential. There are significant differences between the calculated and experimental values at high densities.

scholarly journals Molecular diffusion in gases and liquids

2021 ◽  
Vol 2119 (1) ◽  
pp. 012122
Author(s):  
G V Kharlamov
Keyword(s):  
Experimental Data ◽  
Diffusion Coefficients ◽  
Molecular Diffusion ◽  
Liquid Argon ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Liquid Benzene ◽  
Simulation Results ◽  
Dynamics Method

Abstract The diffusion coefficients in gases and liquids calculated by the molecular dynamics method with the use of the hard absolutely rough elastic spheres model are compared with those calculated using the Lennard-Jones potential. It is shown that dependences of reduced diffusion coefficients on density are similar, but differ numerically for different intermolecular interaction models. The simulation results have been compared with the experimental data on the diffusion in gaseous and liquid argon and in liquid benzene.

Self Diffusion Parameters from Non-empirical Pair Potentials

1992 ◽  
Vol 291 ◽  
Author(s):  
S. Dorfman ◽  
D. Fuks ◽  
J. Pelleg ◽  
S. Rashkeev
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Pair Potential ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Diffusion Parameters ◽  
And Migration

ABSTRACTA scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fccCs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fccCs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

Intermolecular forces and properties of fluid. I. The automatic calculation of higher virial coefficients and some values of the fourth coefficient for the Lennard-Jones potential

1960 ◽  
Vol 254 (1279) ◽  
pp. 487-498 ◽  
Keyword(s):  
Virial Coefficient ◽  
Mathematical Problem ◽  
Virial Coefficients ◽  
Intermolecular Forces ◽  
Lennard Jones Potential ◽  
Intermolecular Potentials ◽  
Jones Potential ◽  
Lennard Jones ◽  
Experimental Values ◽  
First Time

The prediction of the virial coefficients for particular intermolecular potentials is generally regarded as a difficult mathematical problem. Methods have only been available for the second and third coefficient and in fact only few calculations have been made for the latter. Here a new method of successive approximation is introduced which has enabled the fourth virial coefficient to be evaluated for the first time for the Lennard-Jones potential. It is particularly suitable for automatic computation and the values reported here have been obtained by the use of the EDSAC I. The method is applicable to other potentials and some values for these will be reported subsequently. The values obtained cannot yet be compared with any experimental results since these have not been measured, but they can be used in the meantime to obtain more accurate experimental values of the lower coefficients.

Transport coefficients of the Lennard–Jones fluid by molecular dynamics

1986 ◽  
Vol 64 (7) ◽  
pp. 773-781 ◽  
Author(s):  
D. M. Heyes
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Bulk Viscosity ◽  
Shear Viscosity ◽  
Diffusion Coefficients ◽  
Transport Coefficients ◽  
The Self ◽  
Nonequilibrium Molecular Dynamics ◽  
Self Diffusion ◽  
Lennard Jones

New nonequilibrium molecular dynamics (MD) calculations of the shear viscosity, bulk viscosity, and thermal conductivity are presented. Together with the self-diffusion coefficients obtained from equilibrium MD, the success of the Dymond–Batchinski expressions for the density and temperature dependence of these transport coefficients is demonstrated.The shear viscosity and self-diffusion coefficients are very good probes for the approach point of the solid-to-liquid phase change. The bulk viscosity and thermal conductivity are less useful in this respect.

scholarly journals The Size and Shape Effects on the Melting Point of Nanoparticles Based on the Lennard-Jones Potential Function

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 2916
Author(s):  
Anwar Al Al Rsheed ◽  
Saad Aldawood ◽  
Omar M. Aldossary
Keyword(s):  
Melting Point ◽  
Potential Function ◽  
Lennard Jones Potential ◽  
Spherical Nanoparticles ◽  
Melting Points ◽  
Jones Potential ◽  
Lennard Jones ◽  
Model Based ◽  
Shape Effects ◽  
Experimental Values

A model is proposed to calculate the melting points of nanoparticles based on the Lennard-Jones (L-J) potential function. The effects of the size, the shape, and the atomic volume and surface packing of the nanoparticles are considered in the model. The model, based on the L-J potential function for spherical nanoparticles, agrees with the experimental values of gold (Au) and lead (Pb) nanoparticles. The model, based on the L-J potential function, is consistent with Qi and Wang’s model that predicts the Gibbs-Thompson relation. Moreover, the model based on the non-integer L-J potential function can be used to predict the melting points of nanoparticles.

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