Corresponding states theory of mixtures of Lennard-Jones 6:12 liquids

1972 ◽  
Vol 37 (7) ◽  
pp. 2141-2148
Author(s):  
K. Hlavatý
Keyword(s):  
Corresponding States ◽  
Lennard Jones ◽  
Theory Of Mixtures

An Estimation of Thermodynamic and Transport Properties of Cryogenic Hydrogen Using Classical Molecular Simulation

2011 ◽  
Author(s):  
Hiroki Nagashima ◽  
Takashi Tokumasu ◽  
Shin-ichi Tsuda ◽  
Nobuyuki Tsuboi ◽  
Mitsuo Koshi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Properties ◽  
Molecular Simulation ◽  
Potential Model ◽  
Classical Method ◽  
Quantum Effect ◽  
Corresponding States ◽  
Density Region ◽  
Lennard Jones ◽  
Thermodynamic And Transport Properties

In this paper, we estimated the thermodynamic and transport properties of cryogenic hydrogen using classical molecular simulation to clarify the limit of classical method on the estimation of those properties of cryogenic hydrogen. Three empirical potentials, the Lennard-Jones (LJ) potential, two-center Lennard-Jones (2CLJ) potential, and modified Buckingham (exp-6) potential, and an ab initio potential model derived by the molecular orbital (MO) calculation were applied. Molecular dynamics (MD) simulations were performed across a wide density-temperature range. Using these data, the equation of state (EOS) was obtained by Kataoka’s method, and these were compared with NIST (National Institute of Standards and Technology) data according to the principle of corresponding states. Moreover, we investigated transport coefficients (viscosity coefficient, diffusion coefficient and thermal conductivity) using time correlation function. As a result, it was confirmed that the potential model has a large effect on the estimated thermodynamic and transport properties of cryogenic hydrogen. On the other hand, from the viewpoint of the principle of corresponding states, we obtained the same results from the empirical potential models as from the ab initio potential, showing that the potential model has only a small effect on the reduced EOS: the classical MD results could not reproduce the NIST data in the high-density region. This difference is thought to arise from the quantum effect in actual liquid hydrogen.

scholarly journals Corresponding states law for a generalized Lennard-Jones potential

2015 ◽  
Vol 143 (2) ◽  
pp. 024504 ◽  
Author(s):  
P. Orea ◽  
A. Romero-Martínez ◽  
E. Basurto ◽  
C. A. Vargas ◽  
G. Odriozola
Keyword(s):  
Corresponding States ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones

The behaviour of fluids of Quasi-Spherical molecules. II. High density gases and liquids

1954 ◽  
Vol 7 (1) ◽  
pp. 18 ◽  
Author(s):  
SD Hamann ◽  
JA Lambert
Keyword(s):  
High Density ◽  
Corresponding States ◽  
Inert Gases ◽  
Dense Fluids ◽  
Cell Method ◽  
Lennard Jones ◽  
Law Of Corresponding States

Lennard-Jones and Devonshire's (1937) cell method has been used to compute some properties of dense fluids composed of effectively spherical molecules interacting according to the potential U( R ) = A/R28 - B/R7 The results are quite different from those for the more usual (12,6) potential and they explain the failure of such substances as CI4, SF6, . . . , to obey the same law of corresponding states as the inert gases. In particular the different entropies of evaporation (Trouton constants) of the two classes of materials are given correctly by the theory.

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