Molecular dynamics studies of thermophysical properties of supercritical ethylene

Obika C. Nwobi, Lyle N. Long, Michael M. Micci

Research output: Contribution to conferencePaper

2 Citations (Scopus)

Abstract

This work involves the determination of transport coefficients and equation of state of supercritical fluids by molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. The MD program uses an effective Lennard-Jones potential, linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Previously, simulations had been carried out on pure argon, nitrogen and oxygen, and this has now been extended to ethylene, C2H2, at various supercritical conditions, with shear viscosity and thermal conductivity coefficients, and pressures computed for most of the conditions. The results compare well with experimental and National Institute of Standards and Technology (NIST) values.

Original languageEnglish (US)
StatePublished - Jan 1 1998
Event7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998 - Albuquerque, United States
Duration: Jun 15 1998Jun 18 1998

Other

Other7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998
CountryUnited States
CityAlbuquerque
Period6/15/986/18/98

Fingerprint

Equations of state
Molecular dynamics
Ethylene
Thermodynamic properties
Lennard-Jones potential
Supercritical fluids
Shear viscosity
Sorting
Argon
Thermal conductivity
Boundary conditions
Nitrogen
Molecules
Oxygen
Computer simulation

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Nwobi, O. C., Long, L. N., & Micci, M. M. (1998). Molecular dynamics studies of thermophysical properties of supercritical ethylene. Paper presented at 7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998, Albuquerque, United States.
Nwobi, Obika C. ; Long, Lyle N. ; Micci, Michael M. / Molecular dynamics studies of thermophysical properties of supercritical ethylene. Paper presented at 7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998, Albuquerque, United States.
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Nwobi, OC, Long, LN & Micci, MM 1998, 'Molecular dynamics studies of thermophysical properties of supercritical ethylene', Paper presented at 7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998, Albuquerque, United States, 6/15/98 - 6/18/98.

Molecular dynamics studies of thermophysical properties of supercritical ethylene. / Nwobi, Obika C.; Long, Lyle N.; Micci, Michael M.

1998. Paper presented at 7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998, Albuquerque, United States.

Research output: Contribution to conferencePaper

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AU - Micci, Michael M.

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AB - This work involves the determination of transport coefficients and equation of state of supercritical fluids by molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. The MD program uses an effective Lennard-Jones potential, linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Previously, simulations had been carried out on pure argon, nitrogen and oxygen, and this has now been extended to ethylene, C2H2, at various supercritical conditions, with shear viscosity and thermal conductivity coefficients, and pressures computed for most of the conditions. The results compare well with experimental and National Institute of Standards and Technology (NIST) values.

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Nwobi OC, Long LN, Micci MM. Molecular dynamics studies of thermophysical properties of supercritical ethylene. 1998. Paper presented at 7th Joint Thermophysics and Heat Transfer Conference, AIAA/ASME 1998, Albuquerque, United States.