Thermodynamic and transport properties of carbon dioxide from molecular simulation

2007 ◽  
Vol 126 (6) ◽  
pp. 064509 ◽  
Author(s):  
Carlos Nieto-Draghi ◽  
Theodorus de Bruin ◽  
Javier Pérez-Pellitero ◽  
Josep Bonet Avalos ◽  
Allan D. Mackie
Keyword(s):  
Carbon Dioxide ◽  
Transport Properties ◽  
Molecular Simulation ◽  
Thermodynamic And Transport Properties

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.

Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation

2007 ◽  
Vol 33 (9-10) ◽  
pp. 861-869 ◽  
Author(s):  
Y. Houndonougbo ◽  
K. Kuczera ◽  
B. Subramaniam ◽  
B.B. Laird
Keyword(s):  
Carbon Dioxide ◽  
Phase Equilibria ◽  
Transport Properties ◽  
Molecular Simulation

Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

2005 ◽  
Vol 228-229 ◽  
pp. 15-20 ◽  
Author(s):  
Ioannis G. Economou ◽  
Vasilios E. Raptis ◽  
Vasilios S. Melissas ◽  
Doros N. Theodorou ◽  
John Petrou ◽  
...  
Keyword(s):  
Transport Properties ◽  
Molecular Simulation ◽  
Polymeric Membrane ◽  
Membrane Materials ◽  
Thermodynamic And Transport Properties
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