Developing the evaluation method of heat capacity and speed of sound of real gases using fourth virial coefficient over Lennard-Jones (12-6) potential

2020 ◽  
Vol 135 (6) ◽  
Author(s):  
Elif Somuncu ◽  
Bahtiyar A. Mamedov
Keyword(s):  
Heat Capacity ◽  
Speed Of Sound ◽  
Virial Coefficient ◽  
Evaluation Method ◽  
Lennard Jones

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

Theoretical Assessment of Compressibility Factor of Gases by Using Second Virial Coefficient

2018 ◽  
Vol 73 (2) ◽  
pp. 121-125
Author(s):  
Bahtiyar A. Mamedov ◽  
Elif Somuncu ◽  
Iskender M. Askerov
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Compressibility Factor ◽  
Analytical Approximation ◽  
Accurate Evaluation ◽  
Numerical Examples ◽  
Lennard Jones ◽  
Theoretical Assessment ◽  
Good Agreement

AbstractWe present a new analytical approximation for determining the compressibility factor of real gases at various temperature values. This algorithm is suitable for the accurate evaluation of the compressibility factor using the second virial coefficient with a Lennard–Jones (12-6) potential. Numerical examples are presented for the gases H2, N2, He, CO2, CH4 and air, and the results are compared with other studies in the literature. Our results showed good agreement with the data in the literature. The consistency of the results demonstrates the effectiveness of our analytical approximation for real gases.

Quantum Mechanical Second Virial Coefficient of a Lennard‐Jones Gas. Helium

1969 ◽  
Vol 50 (9) ◽  
pp. 4034-4055 ◽  
Author(s):  
M. E. Boyd ◽  
S. Y. Larsen ◽  
J. E. Kilpatrick
Keyword(s):  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Quantum Mechanical ◽  
Lennard Jones

Intermolecular forces and properties of fluid. I. The automatic calculation of higher virial coefficients and some values of the fourth coefficient for the Lennard-Jones potential

1960 ◽  
Vol 254 (1279) ◽  
pp. 487-498 ◽  
Keyword(s):  
Virial Coefficient ◽  
Mathematical Problem ◽  
Virial Coefficients ◽  
Intermolecular Forces ◽  
Lennard Jones Potential ◽  
Intermolecular Potentials ◽  
Jones Potential ◽  
Lennard Jones ◽  
Experimental Values ◽  
First Time

The prediction of the virial coefficients for particular intermolecular potentials is generally regarded as a difficult mathematical problem. Methods have only been available for the second and third coefficient and in fact only few calculations have been made for the latter. Here a new method of successive approximation is introduced which has enabled the fourth virial coefficient to be evaluated for the first time for the Lennard-Jones potential. It is particularly suitable for automatic computation and the values reported here have been obtained by the use of the EDSAC I. The method is applicable to other potentials and some values for these will be reported subsequently. The values obtained cannot yet be compared with any experimental results since these have not been measured, but they can be used in the meantime to obtain more accurate experimental values of the lower coefficients.

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