Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

Kafshdar Goharshadi, E ; Sharif University of Technology | 2009

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2009.02.002
  3. Publisher: 2009
  4. Abstract:
  5. A new pair-potential energy function of nitrogen has been determined via the inversion of reduced viscosity collision integrals and fitted to obtain an analytical potential form. The pair-potential reproduces the second virial coefficient, viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor of nitrogen in a good accordance with experimental data over wide ranges of temperatures and densities. We have also performed the molecular dynamics simulation to obtain pressure, internal energy, heat capacity at constant volume, and self-diffusion coefficient of nitrogen at different temperatures and densities using our calculated pair-potential and some other potentials. The molecular dynamics of the nitrogen molecules has been also used to determine nitrogen equation of state in two (low and high) pressure ranges. Our results are in a good agreement with experiment and literature values. © 2009
  6. Keywords:
  7. Collision integrals ; Equation of state ; Molecular dynamics simulation ; Potential energy function ; Second virial coefficient ; Self-diffusion coefficient ; Thermal conductivity ; Thermal diffusion factor ; Viscosity
  8. Source: Chemical Physics ; Volume 358, Issue 3 , 2009 , Pages 185-195 ; 03010104 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0301010409000585