Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics

Journal of Alloys and Compounds

Volumn 509, Issue SUPPL. 2, 2011, Pages

  Suzuki, Kimichi ^a   Kayanuma, Megumi ^b   Tachikawa, Masanori ^c   Ogawa, Hiroshi ^a   Nishihara, Hirotomo ^d   Kyotani, Takashi ^d   Nagashima, Umpei ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b UNIVERSITÉ LOUIS PASTEUR   (France)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

^d TOHOKU UNIVERSITY   (Japan)

Author keywords

Carbon material; Nuclear quantum effect; Zeolite templated carbon

Indexed keywords

ADSORBED HYDROGEN; CARBON MATERIAL; CARBON MODELS; CLASSICAL SIMULATION; HYDROGEN ADSORPTION; HYDROGEN ATOMS; NUCLEAR QUANTUM EFFECT; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; PM3 CALCULATION; PM3 METHOD; QUANTUM FLUCTUATION; SEMI-EMPIRICAL; STABLE ADSORPTION;

BIOELECTRIC PHENOMENA; CARBON; COMPUTER SIMULATION; DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS;

GAS ADSORPTION;

EID: 80052811133     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.10.066     Document Type: Conference Paper

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