Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Hiromi Nakai; Yusuke Yamauchi; Aiko Matsuda; Yoshiki Okada; Kazuo Takeuchi

doi:10.1016/S0166-1280(02)00227-0

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Hiromi Nakai, Yusuke Yamauchi, Aiko Matsuda, Yoshiki Okada, Kazuo Takeuchi

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Ab initio molecular dynamic (MD) simulations were performed for investigating collision reaction between NH₄⁺(NH₃)₂ trimer and ND₃ monomer. Collision cross-section with the use of three criteria was obtained for the collision energy of 0.1-1.0 eV. The MD simulation showed that the reaction followed by the collision is closely connected with the degree of contact in the first collision.

Original language	English
Pages (from-to)	61-67
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	592
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(02)00227-0
Publication status	Published - 2002 Sept 13

Keywords

Ab initio molecular dynamic simulation
Ammonia cluster ion
Collision cross-section
Collision reaction
Ionic nucleation process

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(02)00227-0

Cite this

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title = "Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer",

abstract = "Ab initio molecular dynamic (MD) simulations were performed for investigating collision reaction between NH4+(NH3)2 trimer and ND3 monomer. Collision cross-section with the use of three criteria was obtained for the collision energy of 0.1-1.0 eV. The MD simulation showed that the reaction followed by the collision is closely connected with the degree of contact in the first collision.",

keywords = "Ab initio molecular dynamic simulation, Ammonia cluster ion, Collision cross-section, Collision reaction, Ionic nucleation process",

author = "Hiromi Nakai and Yusuke Yamauchi and Aiko Matsuda and Yoshiki Okada and Kazuo Takeuchi",

note = "Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes and the Media Network Center (MNC) of Waseda University. Part of this study was supported by a Grant-in-Aid for Scientific Research on Priority Areas {\textquoteleft}Molecular Physical Chemistry{\textquoteright} from the Japanese Ministry of Education, Culture, Sports, Science, and Technology, and by a Waseda University Grant for Special Research Projects.",

year = "2002",

month = sep,

day = "13",

doi = "10.1016/S0166-1280(02)00227-0",

language = "English",

volume = "592",

pages = "61--67",

journal = "Computational and Theoretical Chemistry",

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T1 - Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

AU - Nakai, Hiromi

AU - Yamauchi, Yusuke

AU - Matsuda, Aiko

AU - Okada, Yoshiki

AU - Takeuchi, Kazuo

N1 - Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes and the Media Network Center (MNC) of Waseda University. Part of this study was supported by a Grant-in-Aid for Scientific Research on Priority Areas ‘Molecular Physical Chemistry’ from the Japanese Ministry of Education, Culture, Sports, Science, and Technology, and by a Waseda University Grant for Special Research Projects.

PY - 2002/9/13

Y1 - 2002/9/13

N2 - Ab initio molecular dynamic (MD) simulations were performed for investigating collision reaction between NH4+(NH3)2 trimer and ND3 monomer. Collision cross-section with the use of three criteria was obtained for the collision energy of 0.1-1.0 eV. The MD simulation showed that the reaction followed by the collision is closely connected with the degree of contact in the first collision.

AB - Ab initio molecular dynamic (MD) simulations were performed for investigating collision reaction between NH4+(NH3)2 trimer and ND3 monomer. Collision cross-section with the use of three criteria was obtained for the collision energy of 0.1-1.0 eV. The MD simulation showed that the reaction followed by the collision is closely connected with the degree of contact in the first collision.

KW - Ab initio molecular dynamic simulation

KW - Ammonia cluster ion

KW - Collision cross-section

KW - Collision reaction

KW - Ionic nucleation process

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DO - 10.1016/S0166-1280(02)00227-0

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VL - 592

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 1-3

ER -

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Abstract

Keywords

ASJC Scopus subject areas

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