The behaviour of fluids of Quasi-Spherical molecules. I. Gases at low densities

1954 ◽  
Vol 7 (1) ◽  
pp. 1 ◽  
Author(s):  
SD Hamann ◽  
JA Lambert
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Good Description ◽  
Virial Coefficients ◽  
Polyatomic Molecules ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones

Consideration of the spherically smoothed mutual potential energy between nearly spherical polyatomic molecules leads to the conclusion that it can often be well represented by a (28,7) type of Lennard-Jones potential. Second and third virial coefficients have been calculated for this potential and also for (∞,6) and (∞,7) potentials. The (28,7) interaction energy gives a good description of the properties of gases of quasi-spherical molecules. For these gases it is markedly superior to the more usual (12,6) potential.

Virial Coefficients of Modified Lennard-Jones Potential

2014 ◽  
Vol 59 (2) ◽  
pp. 172-178 ◽  
Author(s):  
Ushcats M.V. Ushcats M.V. ◽  
Keyword(s):  
Virial Coefficients ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
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.

Estimation of Lennard-Jones Potential Energy Parameters from Liquid Densities.

1964 ◽  
Vol 9 (4) ◽  
pp. 553-556 ◽  
Author(s):  
T. M. Reed ◽  
M. D. McKinley
Keyword(s):  
Potential Energy ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Energy Parameters ◽  
Lennard Jones

Water Molecule and Atoms Inside C60 Fullerene

2020 ◽  
Vol 17 (7) ◽  
pp. 2955-2961
Author(s):  
Prangsai Tiangtrong
Keyword(s):  
Water Molecule ◽  
Interaction Energy ◽  
Potential Function ◽  
External Force ◽  
Exact Formula ◽  
C60 Fullerene ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Single Water Molecule

In this research, we are interested in the non-bonded interactions between a single water molecule and the atoms Li, Na, K, Rb, Cs, Ca, Ni, Zn and Pb inside a C60 fullerene using the Lennard-Jones potential function. We assume that a single water molecule is inside the endofullerene and determine the exact formula of the interaction energy between the water molecule and the fullerene. Then we determine the interaction energy between an atom and the endofullerene to consider the interaction behaviours of each atom inside the fullerene. The results show that a water molecule does not desire to be encapsulated inside the fullerene. Similarly, Rb, Cs and Pb act the same behaviour, where they are not stable inside the fullerene. However, some atoms which are Li, Na, K, Ca, Ni and Zn can be inside the endofullerene. Hence, the creation of endofullerene with a single water molecule or Rb, Cs and Pb inside, an external force must be applied while that force is not necessary for Li, Na, K, Ca, Ni and Zn.

Second and third virial coefficients for the Lennard-Jones potential

1971 ◽  
Vol 22 (6) ◽  
pp. 1131-1132 ◽  
Author(s):  
R.E. Caligaris ◽  
A.E. Rodriguez
Keyword(s):  
Virial Coefficients ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones
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