Molecular dynamics studies of transport properties of supercritical fluids

Research output: Contribution to conferencePaper

2 Citations (Scopus)

Abstract

Current rocket motors, gas turbines, and many projected advanced combustor designs operate supercritically or near supercritical conditions. While there have been efforts to use computational fluid dynamics (CFD) to predict these flows, it is extremely difficult to obtain the necessary data on the transport properties under these conditions. In this paper, the determination of transport coefficients of supercritical fluids using a molecular dynamics method and the Green-Kubo formulae is described. Preliminary results for bulk liquid argon, nitrogen, and oxygen are compared with experimental and NIST values. Results are presented for subcritical, near critical, and supercritical conditions. The computer code is written in Fortran-77 and uses the message passing interface (MPI). Most of the computer runs are made on an IBM SP2 computer. The performance of the code on the SP2 is compared to benchmark timing on various parallel architectures.

Original languageEnglish (US)
StatePublished - Jan 1 1997
Event35th Aerospace Sciences Meeting and Exhibit, 1997 - Reno, United States
Duration: Jan 6 1997Jan 9 1997

Other

Other35th Aerospace Sciences Meeting and Exhibit, 1997
CountryUnited States
CityReno
Period1/6/971/9/97

Fingerprint

Supercritical fluids
supercritical fluids
Transport properties
Molecular dynamics
transport properties
molecular dynamics
fluid
IBM computers
Parallel architectures
gas turbines
Rocket engines
Message passing
messages
combustion chambers
computational fluid dynamics
argon
rockets
Combustors
turbine
Interfaces (computer)

All Science Journal Classification (ASJC) codes

  • Space and Planetary Science
  • Aerospace Engineering

Cite this

Nwobi, O. C., Long, L. N., & Micci, M. M. (1997). Molecular dynamics studies of transport properties of supercritical fluids. Paper presented at 35th Aerospace Sciences Meeting and Exhibit, 1997, Reno, United States.
Nwobi, Obika C. ; Long, Lyle Norman ; Micci, Michael Matthew. / Molecular dynamics studies of transport properties of supercritical fluids. Paper presented at 35th Aerospace Sciences Meeting and Exhibit, 1997, Reno, United States.
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Nwobi, OC, Long, LN & Micci, MM 1997, 'Molecular dynamics studies of transport properties of supercritical fluids' Paper presented at 35th Aerospace Sciences Meeting and Exhibit, 1997, Reno, United States, 1/6/97 - 1/9/97, .

Molecular dynamics studies of transport properties of supercritical fluids. / Nwobi, Obika C.; Long, Lyle Norman; Micci, Michael Matthew.

1997. Paper presented at 35th Aerospace Sciences Meeting and Exhibit, 1997, Reno, United States.

Research output: Contribution to conferencePaper

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T1 - Molecular dynamics studies of transport properties of supercritical fluids

AU - Nwobi, Obika C.

AU - Long, Lyle Norman

AU - Micci, Michael Matthew

PY - 1997/1/1

Y1 - 1997/1/1

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AB - Current rocket motors, gas turbines, and many projected advanced combustor designs operate supercritically or near supercritical conditions. While there have been efforts to use computational fluid dynamics (CFD) to predict these flows, it is extremely difficult to obtain the necessary data on the transport properties under these conditions. In this paper, the determination of transport coefficients of supercritical fluids using a molecular dynamics method and the Green-Kubo formulae is described. Preliminary results for bulk liquid argon, nitrogen, and oxygen are compared with experimental and NIST values. Results are presented for subcritical, near critical, and supercritical conditions. The computer code is written in Fortran-77 and uses the message passing interface (MPI). Most of the computer runs are made on an IBM SP2 computer. The performance of the code on the SP2 is compared to benchmark timing on various parallel architectures.

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Nwobi OC, Long LN, Micci MM. Molecular dynamics studies of transport properties of supercritical fluids. 1997. Paper presented at 35th Aerospace Sciences Meeting and Exhibit, 1997, Reno, United States.