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Oderji HY, Ding H, Behnejad H. Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations. Phys Rev E Stat Nonlin Soft Matter Phys. 2011;83(6):061202doi: 10.1103/PhysRevE.83.061202.
Oderji, H. Y., Ding, H., & Behnejad, H. (2011). Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations. Physical review. E, Statistical, nonlinear, and soft matter physics, 83(6), 061202. https://doi.org/10.1103/PhysRevE.83.061202
Oderji, Hassan Yousefi, et al. "Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 83,6 (2011): 061202. doi: https://doi.org/10.1103/PhysRevE.83.061202
Oderji HY, Ding H, Behnejad H. Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations. Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Jun;83(6):061202. doi: 10.1103/PhysRevE.83.061202. Epub 2011 Jun 16. PMID: 21797351.
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Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Jun;83(6):061202. doi: 10.1103/PhysRevE.83.061202. Epub 2011 Jun 16.

Calculation of the second self-diffusion and viscosity virial coefficients of Lennard-Jones fluid by equilibrium molecular dynamics simulations.

Physical review. E, Statistical, nonlinear, and soft matter physics

Hassan Yousefi Oderji, Hongbin Ding, Hassan Behnejad

Affiliations

  1. School of Physics and Optical Electronic Technology, Dalian University of Technology, Dalian, Liaoning, PR China.

PMID: 21797351 DOI: 10.1103/PhysRevE.83.061202

Abstract

The second self-diffusion and viscosity virial coefficients of the Lennard-Jones (LJ) fluid were calculated by a detailed evaluation of the velocity and shear-stress autocorrelation functions using equilibrium molecular dynamics simulations at low and moderate densities. Accurate calculation of these coefficients requires corresponding transport coefficient values with low degrees of uncertainty. These were obtained via very long simulations by increasing the number of particles and by using the knowledge of correlation functions in the Green-Kubo method in conjunction with their corresponding generalized Einstein relations. The values of the self-diffusion and shear viscosity coefficients have been evaluated for systems with reduced densities between 0.0005 and 0.05 and reduced temperatures from 0.7 to 30.0. This provides a new insight into the transport coefficients beyond what can be offered by the Rainwater-Friend theory, which has not been developed for the self-diffusion coefficient.

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