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
APA
Chicago
ICMJE
MLA
NLM
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.
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