Liquid Structure and Lennard-Jones (6,12) Pair Potential Parameters

1972 ◽  
Vol 239 (96) ◽  
pp. 154-156 ◽  
Author(s):  
KEISHI GOTOH
Keyword(s):  
Pair Potential ◽  
Liquid Structure ◽  
Lennard Jones ◽  
Potential Parameters

Solubility of nonpolar gases in 2,6-dimethylcyclohexanone

1990 ◽  
Vol 68 (3) ◽  
pp. 435-439 ◽  
Author(s):  
Maria Asuncion Gallardo ◽  
Maria Del Carmen Lopez ◽  
Jose Santiago Urieta ◽  
Celso Gutierrez Losa
Keyword(s):  
Gibbs Energy ◽  
Thermodynamic Functions ◽  
Pair Potential ◽  
Scaled Particle Theory ◽  
Gas Solubility ◽  
Particle Theory ◽  
Lennard Jones ◽  
Enthalpy And Entropy ◽  
Potential Parameters ◽  
Solubility Of Nonpolar Gases

Solubility measurements of He, Ne, Ar, Kr, Xe, H2, D2, N2, CH4, C2H4, C2H6, CF4, SF6, and CO2 in 2,6-dimethylcyclohexanone at temperatures 273.15 to 303.15 K and at a gas partial pressure of 101.33 kPa are reported. Standard changes in Gibbs energy, enthalpy, and entropy for the dissolution process at 298.15 K are also presented. Results for both solubility and thermodynamic functions are compared with those for cyclohexanone and 2-methylcyclohexanone. The scaled particle theory is used to obtain the effective Lennard–Jones (6,12) pair potential parameters for 2,6-dimethylcyclohexanone and, from these, the values it predicts for the solubility of the studied gases in the solvent are obtained. Keywords: gas solubility, Henry coefficient, 2,6-dimethylcyclohexanone, thermodynamic functions of solution, non-polar gases.

scholarly journals Self-Exchange Velocities in Molten (Li, Na, K)CI of the Eutectic Composition Reflecting the Chemia Effect for the internal [Mobilities

1989 ◽  
Vol 44 (11) ◽  
pp. 1131-1136 ◽  
Author(s):  
Akira Endoh ◽  
Isao Okada
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Eutectic Composition ◽  
Pair Potential ◽  
The Self ◽  
Softness Parameter ◽  
Potential Parameters

Molecular dynamics (MD) simulation has been performed on molten (Li, Na, K)Cl of nearly the eutectic composition at 773 K, 873 K and 973 K. The employed pair potential parameters are based on the Tosi-Fumi ones except the softness parameter, which is somewhat modified. The self-exchange velocities (SEV’s) of Li+ , Na+ and K+ with reference to CP have been calculated. The sequence of the internal mobilities of these cations is well reproduced by the corresponding SEV’s, v; that is VLi < Vk < VNa at 773 K, VLi < VNa ≅ VK at 873 K and VLi < VNa < VK at 973 K

ANHARMONIC CONTRIBUTIONS TO THE BULK MODULUS AND CHARACTERISTIC TEMPERATURES OF NEON AND ARGON AT T = 0 °K

1967 ◽  
Vol 45 (9) ◽  
pp. 2995-2997 ◽  
Author(s):  
J. S. Brown ◽  
G. K. Horton
Keyword(s):  
Bulk Modulus ◽  
Excellent Agreement ◽  
Characteristic Temperature ◽  
Experimental Results ◽  
Debye Characteristic Temperature ◽  
Characteristic Temperatures ◽  
Lennard Jones ◽  
Anharmonic Potential ◽  
Potential Parameters

Anharmonic contributions to the bulk moduli of Ne and Ar are calculated for Lennard-Jones (m–6) potentials and compared with the experimental results at T = 0 °K. We consider direct anharmonic contributions to the bulk moduli and the anharmonic contributions via the use of Brown's (1966) anharmonic potential parameters. Excellent agreement is found with the experimental results of Peterson, Batchelder, and Simmons (1966) and Batchelder, Losee, and Simmons (1967).We also study the effect of the anharmonic parameters on the Debye characteristic temperature obtained from Cν. Improved agreement with the experimental results is found.

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