A Shorter Method of Calculating Lennard‐Jones (12–6) Potential Parameters from Gas Viscosity Data

1961 ◽  
Vol 35 (4) ◽  
pp. 1534-1534 ◽  
Author(s):  
W. A. Hawksworth
Keyword(s):  
Viscosity Data ◽  
Lennard Jones ◽  
Gas Viscosity ◽  
Potential Parameters

A critical evaluation of Lennard–Jones and Stockmayer potential parameters and of some correlation methods

1977 ◽  
Vol 55 (16) ◽  
pp. 3007-3020 ◽  
Author(s):  
Frank M. Mourits ◽  
Frans H. A. Rummens
Keyword(s):  
Critical Evaluation ◽  
Viscosity Data ◽  
Priority Rules ◽  
Viscosity Measurements ◽  
Lennard Jones ◽  
Correlation Methods ◽  
Correlation Techniques ◽  
Parameter Values ◽  
Potential Parameters

Published values for the potential parameters σ and ε/k of the Lennard–Jones (12–6) and Stockmayer (12–6–3) potentials as based on viscosity measurements are reviewed, with particular reference to the problem of indeterminacy inherent to such calculations. A number of correlation techniques, calibrated on viscosity-based potential parameters, are critically reviewed; where possible, priority rules for the use of these correlations have been developed. In addition, several other criteria (i.e. not based on viscosity data) for the acceptance or rejection of σ and ε/k parameter values are also discussed. Upon application of the various criteria and priority rules it has been possible to give recommended σ and ε/k parameter values for 75 molecules.

scholarly journals Intermolecular potential parameters and combining rules determined from viscosity data

2010 ◽  
Vol 42 (12) ◽  
pp. 713-723 ◽  
Author(s):  
Lucas A. J. Bastien ◽  
Phillip N. Price ◽  
Nancy J. Brown
Keyword(s):  
Intermolecular Potential ◽  
Viscosity Data ◽  
Potential Parameters

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.

Intermolecular potentials from NMR data: H2–N2O and H2–CO2

1983 ◽  
Vol 61 (5) ◽  
pp. 664-670 ◽  
Author(s):  
Lakshman Pandey ◽  
C. P. K. Reddy ◽  
K. Lalita Sarkar
Keyword(s):  
Relaxation Times ◽  
Lattice Relaxation ◽  
Proton Spin ◽  
Spin Lattice Relaxation ◽  
Intermolecular Potential ◽  
Quadrupole Moments ◽  
Spin Lattice ◽  
Lennard Jones ◽  
Nmr Data ◽  
Potential Parameters

Proton spin-lattice relaxation times T1 were measured in mixtures of H2 with N2O as a function of density, composition, and temperature (200–400 K) in the region where [Formula: see text]. These data, along with the data obtained by Lalita and Bloom for H2–CO2, were interpreted, using Bloom–Oppenheim theory, to obtain the anisotropic intermoleeular potential parameters. Two models, (i) the Lennard–Jones (12–6) potential (LJP) and (ii) the modified Buckingham (exp-6) potential (MBP), were used to represent the isotropic part of the intermolecular potential. The relative anisotropy in the attractive r−6 term and the quadrupole moments of N2O and CO2 as obtained from MBP model are in better agreement with the values obtained from the polarizability data and the reported values, respectively, than those obtained from the LJP model.

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