Comparison of Lennard‐Jones and Exponential‐Six Pair Potentials for Solid Argon at Low Pressure

1970 ◽  
Vol 52 (4) ◽  
pp. 1782-1784 ◽  
Author(s):  
W. G. Hoover ◽  
A. C. Holt ◽  
D. R. Shortle ◽  
S. G. Gray
Keyword(s):  
Low Pressure ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Solid Argon

Molecular dynamics of liquids modelled by ‘2-Lennard-Jones centres’ pair potentials

1979 ◽  
Vol 37 (4) ◽  
pp. 1239-1262 ◽  
Author(s):  
K. Singer ◽  
J.V.L. Singer ◽  
A.J. Taylor
Keyword(s):  
Molecular Dynamics ◽  
Lennard Jones ◽  
Pair Potentials

Density Dependent Potentials in Simple Liquids

1972 ◽  
Vol 50 (20) ◽  
pp. 2461-2463 ◽  
Author(s):  
P. A. Egelstaff ◽  
S. S. Wang
Keyword(s):  
Density Dependence ◽  
Structure Factor ◽  
Liquid Structure ◽  
Real Space ◽  
Wave Number ◽  
Liquid Alkali Metal ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Effective Pair ◽  
Fermi Wave Number

The density dependence of effective pair potentials may be studied through the density dependence of the liquid structure factor. For a liquid alkali metal (Rb) it is suggested that the ρ1/3 behavior of the Fermi wave-number of the electron gas explains the ρ1/3 behavior of the liquid structure factor recently discovered by Egelstaff et al. For the Lennard-Jones fluid and for liquid neon it is suggested that a near ρ-independent potential gives rise to ρ-dependent changes in the liquid structure factor corresponding to changes in the number of nearest neighbors in real space. This suggestion is tested by comparison with experiment.

Infrared absorption in doped rare gas crystals

1983 ◽  
Vol 61 (11) ◽  
pp. 1545-1548 ◽  
Author(s):  
J. Vermesse ◽  
Dominique Levesque ◽  
Jean-Jacques Weis ◽  
Michael L. Klein
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Infrared Absorption ◽  
Rare Gas ◽  
Pair Potentials ◽  
Molecular Dynamics Calculations ◽  
Phase Data ◽  
Interaction Dipole Moment ◽  
Three Body ◽  
Solid Argon

Molecular dynamics calculations based upon realistic pair potentials plus three body forces are used to investigate the properties of solid argon doped wth 2% krypton. The infrared absorption, which is computed using an expression for the interaction dipole moment derived from gas phase data, agrees well with experimental data.

Structural and Dynamical Properties of an LiCl · 3H2O Solution

1988 ◽  
Vol 43 (12) ◽  
pp. 1103-1110 ◽  
Author(s):  
Y. Tamura ◽  
K. Tanaka ◽  
E. Spohr ◽  
K. Heinzinger
Keyword(s):  
Md Simulation ◽  
Distribution Functions ◽  
Water Molecules ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Velocity Autocorrelation ◽  
Ion Interactions ◽  
Order Of Magnitude ◽  
Good Agreement

An MD simulation of an 18.5 molal LiCl aqueous solution was performed with the flexible Bopp-Jancso-Heinzinger model for water, ion-water pair potentials derived from ab initio calcula­tions and the ion-ion interactions described by a potential of Born-Mayer-Huggins (BMH) type. The comparison with a simulation of the same system, where the ion-ion interactions were described by a (12-6) Lennard-Jones + Coulomb potential, demonstrates that such a change affects not only the ion-ion but also the ion-water radial distribution functions significantly, and that the results with the BMH potential conform better to X-ray results. The self-diffusion coefficients for water and the ions are found to be lower by almost one order of magnitude compared with dilute solutions, in good agreement with experimental results. The spectral densities of the hindered translational motions as well as those of the librations and the internal vibrations of the water molecules have been calculated from the simulations through the corresponding velocity autocorrelation functions.

scholarly journals Sound Velocities of Lennard-Jones Systems Near the Liquid-Solid Phase Transition

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3498
Author(s):  
Sergey A. Khrapak
Keyword(s):  
Solid Phase ◽  
Excess Energy ◽  
The Self ◽  
Einstein Relation ◽  
Self Diffusion ◽  
Viscosity Coefficients ◽  
Lennard Jones ◽  
Solid Phase Transition ◽  
Solid Argon ◽  
Sound Velocities

Longitudinal and transverse sound velocities of Lennard-Jones systems are calculated at the liquid–solid coexistence using the additivity principle. The results are shown to agree well with the “exact” values obtained from their relations to excess energy and pressure. Some consequences, in particular in the context of the Lindemann’s melting rule and Stokes–Einstein relation between the self-diffusion and viscosity coefficients, are discussed. Comparison with available experimental data on the sound velocities of solid argon at melting conditions is provided.

Second Virial Coefficient of the 2cLJ, 3cLJ and 4cLJ Molecules

1994 ◽  
Vol 59 (4) ◽  
pp. 756-767 ◽  
Author(s):  
Tomáš Boublík
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Temperature Range ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Error Bars ◽  
Experimental Values ◽  
The Individual

The second virial coefficient was evaluated for the two-centre, three-centre and four-centre Lennard Jones molecules with the site site distance l ∈ (0,1) at the reduced temperatures Tr = 0.6 - 3.0. The obtained data are correlated by an expression derived originally for the Kihara non-spherical molecules; the same value of the σ-parameter is considered for the both pair potentials whereas εKihara/εncLJ and lKihara / lncLJ vary with the increasing values of lncLJ. Values of the virial coefficient of the individual ncLJ molecules agree within error bars with experimental values in the whole temperature range studied; with only slightly higher deviations also data for the single 2cLJ, 3cLJ and 4cLJ molecules for all the lncLJ values can be correlated.

Molecular dynamics of liquids modelled by ‘2-Lennard-Jones’ pair potentials

1980 ◽  
Vol 41 (1) ◽  
pp. 31-54 ◽  
Author(s):  
E. Detyna ◽  
K. Singer ◽  
J.V.L. Singer ◽  
A.J. Taylor
Keyword(s):  
Molecular Dynamics ◽  
Lennard Jones ◽  
Pair Potentials
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