DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chon, Hak Ze | ko |
dc.date.accessioned | 2013-02-25T14:44:29Z | - |
dc.date.available | 2013-02-25T14:44:29Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1993 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.14, no.2, pp.255 - 258 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/62958 | - |
dc.description.abstract | Molecular dynamics (MD) calculations were carried out in order to investigate the effect of MD cell size to predict the melting phenomena of A-type zeolite. We studied two model systems: a pseudocell of (T204Na)n (L=12.264 angstrom, N=84) and a true-cell of (SiAlO4Na). (L=24.528 angstrom, N=672), where T is Si or Al. The radial and bond angle distribution functions of T(Si, Al)-O-T(Si, Al) and diffusion coefficients of T and 0 were reported at various temperatures. For the true-cell model, the melting temperature is below 1500 K and probably around 1000 K, which is about 600-700 K lower than the pseudocell model. Although it took more time (about 30 times longer) to obtain the molecular trajectories of the true-cell model than those of the pseudocell model, the true-cell model gave more realistic structural transition for the A-type zeolite, which agrees with experiment. | - |
dc.language | English | - |
dc.publisher | Korean Chemical Soc | - |
dc.subject | BROWNIAN DYNAMICS | - |
dc.subject | CRYSTAL-STRUCTURE | - |
dc.subject | TEMPERATURE | - |
dc.subject | PREDICTION | - |
dc.subject | FRAMEWORK | - |
dc.subject | COLLAPSE | - |
dc.title | Structural Transition of A-Type Zeolite : Molecular Dynamics Study | - |
dc.type | Article | - |
dc.identifier.wosid | A1993LM36800028 | - |
dc.type.rims | ART | - |
dc.citation.volume | 14 | - |
dc.citation.issue | 2 | - |
dc.citation.beginningpage | 255 | - |
dc.citation.endingpage | 258 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | BROWNIAN DYNAMICS | - |
dc.subject.keywordPlus | CRYSTAL-STRUCTURE | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordPlus | PREDICTION | - |
dc.subject.keywordPlus | FRAMEWORK | - |
dc.subject.keywordPlus | COLLAPSE | - |
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