Estimation of Lennard‐Jones (6,12) Pair Potential Parameters from Gas Solubility Data

1971 ◽  
Vol 55 (8) ◽  
pp. 4012-4017 ◽  
Author(s):  
Emmerich Wilhelm ◽  
Rubin Battino
Keyword(s):  
Pair Potential ◽  
Solubility Data ◽  
Gas Solubility ◽  
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.

Solubility of nonpolar gases in 2-methylcyclohexanone between 273.15 and 303.15 K at 101.32 kPa partial pressure of gas

1989 ◽  
Vol 67 (5) ◽  
pp. 809-811 ◽  
Author(s):  
Maria Asuncion Gallardo ◽  
Maria del Carmen Lopez ◽  
Jose Santiago Urieta ◽  
Celso Gutierrez Losa
Keyword(s):  
Partial Pressure ◽  
Thermodynamic Functions ◽  
Solution Process ◽  
Pair Potential ◽  
Scaled Particle Theory ◽  
Sphere Diameter ◽  
Gas Solubility ◽  
Particle Theory ◽  
Potential Parameters ◽  
Solubility Of Nonpolar Gases

Solubility measurements of several nonpolar gases (He, Ne, Ar, Kr, Xe, H2, D2, N2, CH4, C2H4, C2H6, CF4, SF6, and CO2) in 2-methylcyclohexanone at 273.15–303.15 K and a partial pressure of gas of 101.32 kPa are reported. Thermodynamic functions (Gibbs energy, enthalpy, and entropy) for the solution process at 298.15 K and 101.32 kPa partial pressure of gas are evaluated. Use is made of the Scaled Particle Theory applied to gas solubility for determining Lennard-Jones (6, 12) pair-potential parameters and temperature dependence of the effective hard-sphere diameter of the solvent. The values that this theory predicts for the solution thermodynamic functions are also calculated. Keywords: 2-methylcyclohexanone, gas solubility, thermodynamic functions of solution, Henry coefficient, scaled particle theory.

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

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