Intermolecular Potentials of Methane Assessed by Second Virial Coefficients, ab Initio Dimer Interaction Energies, and Aggregate Cohesive Energies

2017 ◽  
Vol 121 (21) ◽  
pp. 4160-4170 ◽  
Author(s):  
Douglas S. Ribeiro
Keyword(s):  
Ab Initio ◽  
Virial Coefficients ◽  
Interaction Energies ◽  
Intermolecular Potentials ◽  
Second Virial Coefficients ◽  
Cohesive Energies

Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential

2003 ◽  
Vol 68 (3) ◽  
pp. 627-643 ◽  
Author(s):  
Muthusamy Venkatraj ◽  
Markus G. Müller ◽  
Hanspeter Huber ◽  
Robert J. Gdanitz
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Pair Potential ◽  
Virial Coefficients ◽  
Energy Curve ◽  
Second Virial Coefficients ◽  
Analytical Potential ◽  
Supercritical Phase ◽  
Dynamics Simulations

An analytical potential energy curve (NE3) is constructed from points obtained by accurate ab initio calculations. The quality of the pair potential is established by a comparison of calculated and experimental second virial coefficients as a function of temperature. Molecular dynamics equilibrium simulations are performed with the NE3 potential for pressures between 20 and 1000 MPa and temperatures between 100 and 600 K in the supercritical phase and for one point in the liquid phase of neon. The properties are compared with those obtained from experiment. It is found that the accurate pair potential has a large effect on pressure, energies and enthalpies and a significant influence on other thermodynamic properties but little influence on transport and structural properties. In the supercritical phase the deviation between the calculated quantum-corrected and experimental pressure values is always less than 2%.

Second Virial Coefficients of Ground State Nitrogen Atoms

1976 ◽  
Vol 31 (12) ◽  
pp. 1722-1724 ◽  
Author(s):  
C. Guidotti ◽  
G. P. Arrighini ◽  
M. Capitelli ◽  
U. T. Lamanna
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Virial Coefficients ◽  
Nitrogen Molecule ◽  
Repulsive Potential ◽  
Second Virial Coefficients ◽  
Temperature Range

Abstract Second virial coefficients of ground state nitrogen atoms have been calculated in the temperature range 6000 - 20000 K. The results have been obtained using experimental potentials for the states 1∑g+, 3∑u+5∑g+ and of the nitrogen molecule and an ab initio Heitler-London potential for the 2∑u+ repulsive potential. Differences up to a factor of 5 are found between the present second virial coefficients and the corresponding values of Kessel'man et al.

Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas

2003 ◽  
Vol 101 (13) ◽  
pp. 1983-1995 ◽  
Author(s):  
CHRISTOF HATTIG ◽  
JAVIER CACHEIRO ◽  
BERTA FERNANDEZ ◽  
ANTONIO RIZZO
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Virial Coefficients ◽  
Second Virial Coefficients ◽  
Neon Gas

Predictions of adiabatic Joule–Thomson coefficients based on modern potentials for noble gases

1976 ◽  
Vol 54 (16) ◽  
pp. 2617-2627 ◽  
Author(s):  
Vijay P. S. Nain ◽  
Ronald A. Aziz
Keyword(s):  
Experimental Data ◽  
Virial Coefficients ◽  
Inert Gases ◽  
Quantum Corrections ◽  
Intermolecular Potentials ◽  
Second Virial Coefficients ◽  
Empirical Relations ◽  
Pressure Region ◽  
Thomson Coefficient ◽  
Realistic Potentials

The predictions of the Joule–Thomson coefficient for the inert gases on the basis of numerous intermolecular potentials are calculated and compared with directly measured experimental data and derived values from p–V–T measurements. For all Systems, the agreement is good except for TFD potentials derived by Gustafsson for He and Ne. We have also shown that the kinetic energy corrections in the low pressure region are not as high as those suggested by Gustafsson. Inversion temperatures are also calculated and recommended values are presented. Also presented are empirical relations which give as a function of temperature, second virial coefficients including the first two quantum corrections for many of the realistic potentials.

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