Abstract
In this paper, we conducted analysis of p-V-T relation of cryogenic hydrogen using classical Molecular Dynamics (MD) and path integral Centroid MD (CMD) method to understand an effect of quantum nature of hydrogen molecules. We performed NVE constant MD simulation across a wide density-temperature region to obtain an Equation Of State (EOS). Simulation results were compared with experimental data. As a result, it was confirmed that classical MD cannot reproduce the experimental data at the high density region. On the other hand, CMD well reproduces the thermodynamic properties of liquid hydrogen. Moreover, it was clarified that taking the quantum effect into account makes repulsion force larger and the potential well smaller. Because of this mechanism, the intermolecular interaction of hydrogen diminishes and the virial pressure increases.
| Original language | English |
|---|---|
| Pages (from-to) | 1848-1857 |
| Number of pages | 10 |
| Journal | Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B |
| Volume | 79 |
| Issue number | 805 |
| DOIs | |
| Publication status | Published - Oct 14 2013 |
| Externally published | Yes |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanical Engineering
Cite this
An analysis of quantum effect on the p-V-T relation of cryogenic hydrogen using centroid molecular dynamics method. / Nagashima, Hiroki; Tsuda, Shinichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Koichi Hayashi, A.; Tokumasu, Takashi.
In: Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B, Vol. 79, No. 805, 14.10.2013, p. 1848-1857.Research output: Contribution to journal › Article
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TY - JOUR
T1 - An analysis of quantum effect on the p-V-T relation of cryogenic hydrogen using centroid molecular dynamics method
AU - Nagashima, Hiroki
AU - Tsuda, Shinichi
AU - Tsuboi, Nobuyuki
AU - Koshi, Mitsuo
AU - Koichi Hayashi, A.
AU - Tokumasu, Takashi
PY - 2013/10/14
Y1 - 2013/10/14
N2 - In this paper, we conducted analysis of p-V-T relation of cryogenic hydrogen using classical Molecular Dynamics (MD) and path integral Centroid MD (CMD) method to understand an effect of quantum nature of hydrogen molecules. We performed NVE constant MD simulation across a wide density-temperature region to obtain an Equation Of State (EOS). Simulation results were compared with experimental data. As a result, it was confirmed that classical MD cannot reproduce the experimental data at the high density region. On the other hand, CMD well reproduces the thermodynamic properties of liquid hydrogen. Moreover, it was clarified that taking the quantum effect into account makes repulsion force larger and the potential well smaller. Because of this mechanism, the intermolecular interaction of hydrogen diminishes and the virial pressure increases.
AB - In this paper, we conducted analysis of p-V-T relation of cryogenic hydrogen using classical Molecular Dynamics (MD) and path integral Centroid MD (CMD) method to understand an effect of quantum nature of hydrogen molecules. We performed NVE constant MD simulation across a wide density-temperature region to obtain an Equation Of State (EOS). Simulation results were compared with experimental data. As a result, it was confirmed that classical MD cannot reproduce the experimental data at the high density region. On the other hand, CMD well reproduces the thermodynamic properties of liquid hydrogen. Moreover, it was clarified that taking the quantum effect into account makes repulsion force larger and the potential well smaller. Because of this mechanism, the intermolecular interaction of hydrogen diminishes and the virial pressure increases.
UR - http://www.scopus.com/inward/record.url?scp=84885115093&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84885115093&partnerID=8YFLogxK
U2 - 10.1299/kikaib.79.1848
DO - 10.1299/kikaib.79.1848
M3 - Article
AN - SCOPUS:84885115093
VL - 79
SP - 1848
EP - 1857
JO - Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
JF - Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
SN - 0387-5016
IS - 805
ER -