Abstract
We have calculated some thermal properties of hydrogen and of oxygen using a classical molecular dynamics (MD) method. To examine the applicability of a simplified intermolecular interaction model, we employed the Lennard-Jones (12-6) potential with ignoring the rotational freedom in both fluids and conducted MD simulations for the Lennard-Jones fluid at a wide density-temperature range. Using the MD calculation data, we made a polynomial function of Helmholtz free energy, which can derive every thermal property, and determined the potential parameters of the Lennard-Jones model which reproduce the thermal properties of hydrogen and of oxygen. In spite of the very simple intermolecular interaction model, we found that it can reproduce the thermodynamic properties of oxygen at a wide density-temperature range and the pressure-volume-temperature relationship of hydrogen below its critical density. Such simple model has a potential to estimate reasonably an equation of state of hydrogen/oxygen mixture or the interfacial tension which is very important in the analyses of the coaxial injection jet flows of oxidizer with gaseous hydrogen in a rocket engine thrust chamber.
| Original language | English |
|---|---|
| Title of host publication | 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition |
| Publication status | Published - Dec 1 2009 |
| Event | 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition - Orlando, FL, United States Duration: Jan 5 2009 → Jan 8 2009 |
Publication series
| Name | 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition |
|---|
Other
| Other | 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition |
|---|---|
| Country | United States |
| City | Orlando, FL |
| Period | 1/5/09 → 1/8/09 |
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All Science Journal Classification (ASJC) codes
- Space and Planetary Science
- Aerospace Engineering
Cite this
A modeling of thermal properties of hydrogen/oxygen system using molecular simulations. / Tsuda, Shinichi; Yamanishi, Nobuhiro; Tokumasu, Takashi; Tsuboi, Nobuyuki; Matsumoto, Yoichiro.
47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition. 2009. 2009-1601 (47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - A modeling of thermal properties of hydrogen/oxygen system using molecular simulations
AU - Tsuda, Shinichi
AU - Yamanishi, Nobuhiro
AU - Tokumasu, Takashi
AU - Tsuboi, Nobuyuki
AU - Matsumoto, Yoichiro
PY - 2009/12/1
Y1 - 2009/12/1
N2 - We have calculated some thermal properties of hydrogen and of oxygen using a classical molecular dynamics (MD) method. To examine the applicability of a simplified intermolecular interaction model, we employed the Lennard-Jones (12-6) potential with ignoring the rotational freedom in both fluids and conducted MD simulations for the Lennard-Jones fluid at a wide density-temperature range. Using the MD calculation data, we made a polynomial function of Helmholtz free energy, which can derive every thermal property, and determined the potential parameters of the Lennard-Jones model which reproduce the thermal properties of hydrogen and of oxygen. In spite of the very simple intermolecular interaction model, we found that it can reproduce the thermodynamic properties of oxygen at a wide density-temperature range and the pressure-volume-temperature relationship of hydrogen below its critical density. Such simple model has a potential to estimate reasonably an equation of state of hydrogen/oxygen mixture or the interfacial tension which is very important in the analyses of the coaxial injection jet flows of oxidizer with gaseous hydrogen in a rocket engine thrust chamber.
AB - We have calculated some thermal properties of hydrogen and of oxygen using a classical molecular dynamics (MD) method. To examine the applicability of a simplified intermolecular interaction model, we employed the Lennard-Jones (12-6) potential with ignoring the rotational freedom in both fluids and conducted MD simulations for the Lennard-Jones fluid at a wide density-temperature range. Using the MD calculation data, we made a polynomial function of Helmholtz free energy, which can derive every thermal property, and determined the potential parameters of the Lennard-Jones model which reproduce the thermal properties of hydrogen and of oxygen. In spite of the very simple intermolecular interaction model, we found that it can reproduce the thermodynamic properties of oxygen at a wide density-temperature range and the pressure-volume-temperature relationship of hydrogen below its critical density. Such simple model has a potential to estimate reasonably an equation of state of hydrogen/oxygen mixture or the interfacial tension which is very important in the analyses of the coaxial injection jet flows of oxidizer with gaseous hydrogen in a rocket engine thrust chamber.
UR - http://www.scopus.com/inward/record.url?scp=78549282765&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=78549282765&partnerID=8YFLogxK
M3 - Conference contribution
SN - 9781563479694
T3 - 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition
BT - 47th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition
ER -