A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

Hiroki Nagashima; Shin Ichi Tsuda; Nobuyuki Tsuboi; Mitsuo Koshi; A. Koichi Hayashie; Takashi Tokumasu

doi:10.1063/1.4897890

A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

Hiroki Nagashima, Shin Ichi Tsuda, Nobuyuki Tsuboi, Mitsuo Koshi, A. Koichi Hayashie, Takashi Tokumasu

IFS - Nanoscale Flow Research Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

Abstract

In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
Editors	Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis
Publisher	American Institute of Physics Inc.
Pages	950-953
Number of pages	4
ISBN (Electronic)	9780735412552
DOIs	https://doi.org/10.1063/1.4897890
Publication status	Published - 2014 Oct 6
Event	International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Greece Duration: 2014 Apr 4 → 2014 Apr 7

Publication series

Name	AIP Conference Proceedings
Volume	1618
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
Country/Territory	Greece
City	Athens
Period	14/4/4 → 14/4/7

Keywords

Diffusivity
Hydrogen
Molecular Dynamics
Quantum Effect

Access to Document

10.1063/1.4897890

Cite this

Nagashima, H., Tsuda, S. I., Tsuboi, N., Koshi, M., Hayashie, A. K., & Tokumasu, T. (2014). A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. In T. E. Simos, T. E. Simos, T. E. Simos, T. E. Simos, T. E. Simos, Z. Kalogiratou, & T. Monovasilis (Eds.), International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 (pp. 950-953). (AIP Conference Proceedings; Vol. 1618). American Institute of Physics Inc.. https://doi.org/10.1063/1.4897890

Nagashima, Hiroki ; Tsuda, Shin Ichi ; Tsuboi, Nobuyuki et al. / A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. editor / Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Zacharoula Kalogiratou ; Theodore Monovasilis. American Institute of Physics Inc., 2014. pp. 950-953 (AIP Conference Proceedings).

@inproceedings{22c7edf98a464f25a3909ccb2930bbe5,

title = "A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase",

abstract = "In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.",

keywords = "Diffusivity, Hydrogen, Molecular Dynamics, Quantum Effect",

author = "Hiroki Nagashima and Tsuda, {Shin Ichi} and Nobuyuki Tsuboi and Mitsuo Koshi and Hayashie, {A. Koichi} and Takashi Tokumasu",

note = "Publisher Copyright: {\textcopyright} 2014 AIP Publishing LLC.; International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 ; Conference date: 04-04-2014 Through 07-04-2014",

year = "2014",

month = oct,

day = "6",

doi = "10.1063/1.4897890",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

pages = "950--953",

editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Zacharoula Kalogiratou and Theodore Monovasilis",

booktitle = "International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014",

}

Nagashima, H, Tsuda, SI, Tsuboi, N, Koshi, M, Hayashie, AK & Tokumasu, T 2014, A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. in TE Simos, TE Simos, TE Simos, TE Simos, TE Simos, Z Kalogiratou & T Monovasilis (eds), International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. AIP Conference Proceedings, vol. 1618, American Institute of Physics Inc., pp. 950-953, International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014, Athens, Greece, 14/4/4. https://doi.org/10.1063/1.4897890

A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. / Nagashima, Hiroki; Tsuda, Shin Ichi; Tsuboi, Nobuyuki et al.
International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. ed. / Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Zacharoula Kalogiratou; Theodore Monovasilis. American Institute of Physics Inc., 2014. p. 950-953 (AIP Conference Proceedings; Vol. 1618).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

AU - Nagashima, Hiroki

AU - Tsuda, Shin Ichi

AU - Tsuboi, Nobuyuki

AU - Koshi, Mitsuo

AU - Hayashie, A. Koichi

AU - Tokumasu, Takashi

PY - 2014/10/6

Y1 - 2014/10/6

N2 - In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

AB - In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

KW - Diffusivity

KW - Hydrogen

KW - Molecular Dynamics

KW - Quantum Effect

UR - http://www.scopus.com/inward/record.url?scp=84947543854&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84947543854&partnerID=8YFLogxK

U2 - 10.1063/1.4897890

DO - 10.1063/1.4897890

M3 - Conference contribution

AN - SCOPUS:84947543854

T3 - AIP Conference Proceedings

SP - 950

EP - 953

BT - International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014

A2 - Simos, Theodore E.

A2 - Kalogiratou, Zacharoula

A2 - Monovasilis, Theodore

PB - American Institute of Physics Inc.

T2 - International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014

Y2 - 4 April 2014 through 7 April 2014

ER -

Nagashima H, Tsuda SI, Tsuboi N, Koshi M, Hayashie AK, Tokumasu T. A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase. In Simos TE, Simos TE, Simos TE, Simos TE, Simos TE, Kalogiratou Z, Monovasilis T, editors, International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. American Institute of Physics Inc. 2014. p. 950-953. (AIP Conference Proceedings). doi: 10.1063/1.4897890

A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

Abstract

Publication series

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Cite this