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Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications

Publication ,  Journal Article
Kioupis, LI; Arya, G; Maginn, EJ
Published in: Fluid Phase Equilibria
July 15, 2002

The pressure-enthalpy driven molecular dynamics technique, developed in a companion paper [1], is used to compute various thermodynamic properties for the Lennard-Jones (LJ) fluid. These properties include the vapor-liquid coexistence curve, the critical point, the Joule-Thomson coefficient and inversion curve, and a complete vapor-compression refrigeration (VCR) cycle. The technique provides a simple and effective means of utilizing molecular dynamics to sample different thermodynamic state points. Results are as accurate as those obtained using Monte Carlo (MC) methods. © 2002 Elsevier Science B.V. All rights reserved.

Duke Scholars

Published In

Fluid Phase Equilibria

DOI

ISSN

0378-3812

Publication Date

July 15, 2002

Volume

200

Issue

1

Start / End Page

93 / 110

Related Subject Headings

  • Chemical Engineering
  • 4012 Fluid mechanics and thermal engineering
  • 4004 Chemical engineering
  • 3406 Physical chemistry
  • 0904 Chemical Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0203 Classical Physics
 

Citation

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Kioupis, L. I., Arya, G., & Maginn, E. J. (2002). Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications. Fluid Phase Equilibria, 200(1), 93–110. https://doi.org/10.1016/S0378-3812(02)00015-8
Kioupis, L. I., G. Arya, and E. J. Maginn. “Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications.” Fluid Phase Equilibria 200, no. 1 (July 15, 2002): 93–110. https://doi.org/10.1016/S0378-3812(02)00015-8.
Kioupis LI, Arya G, Maginn EJ. Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications. Fluid Phase Equilibria. 2002 Jul 15;200(1):93–110.
Kioupis, L. I., et al. “Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications.” Fluid Phase Equilibria, vol. 200, no. 1, July 2002, pp. 93–110. Scopus, doi:10.1016/S0378-3812(02)00015-8.
Kioupis LI, Arya G, Maginn EJ. Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation II: Applications. Fluid Phase Equilibria. 2002 Jul 15;200(1):93–110.
Journal cover image

Published In

Fluid Phase Equilibria

DOI

ISSN

0378-3812

Publication Date

July 15, 2002

Volume

200

Issue

1

Start / End Page

93 / 110

Related Subject Headings

  • Chemical Engineering
  • 4012 Fluid mechanics and thermal engineering
  • 4004 Chemical engineering
  • 3406 Physical chemistry
  • 0904 Chemical Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0203 Classical Physics