Krystalové struktury vypočítané pomocí molekulárních simulací

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F07%3A00006527" target="_blank" >RIV/00216275:25310/07:00006527 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/07:00004316

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Crystal structures of energetic materials calculated by molecular simulations

Popis výsledku v původním jazyce

Crystal structures of 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazatetracyclo[5.5.0.03,11.05,9]dodecane were solved by molecular mechanics metods to possible predict their crystal structures. The calculated crystal structures were compared with the real experimentally determined crystal structures. Prediction of TNIW crystal structure was solved by three different way (i) addition of two NO2 groups to every molecules TEX (ii) remowing of two NO2 groups from every molecules of HNIW (iii) direct calculation of TNIW crystal structure on the base of modified molecular strategies developed for RDX and TNA crystal structures.These basic properties were compared: energy minimum for experimental, calculated and minimized experimental models and arrangementof individual molecules in the crystal cells. Calculations were done with Cerius2 and Material Studio modeling environment, especially in Crystal Packer module allowing crystal structure prediction. Calculated and experimental crystal st

Název v anglickém jazyce

Crystal structures of energetic materials calculated by molecular simulations

Popis výsledku anglicky

Crystal structures of 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazatetracyclo[5.5.0.03,11.05,9]dodecane were solved by molecular mechanics metods to possible predict their crystal structures. The calculated crystal structures were compared with the real experimentally determined crystal structures. Prediction of TNIW crystal structure was solved by three different way (i) addition of two NO2 groups to every molecules TEX (ii) remowing of two NO2 groups from every molecules of HNIW (iii) direct calculation of TNIW crystal structure on the base of modified molecular strategies developed for RDX and TNA crystal structures.These basic properties were compared: energy minimum for experimental, calculated and minimized experimental models and arrangementof individual molecules in the crystal cells. Calculations were done with Cerius2 and Material Studio modeling environment, especially in Crystal Packer module allowing crystal structure prediction. Calculated and experimental crystal st

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of the 10th conference New Trends in Research of Energetic Materials

ISBN

978-80-7194-949-7

ISSN

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e-ISSN

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Počet stran výsledku

9

Strana od-do

273-281

Název nakladatele

Univerzita Pardubice

Místo vydání

Pardubice

Místo konání akce

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Datum konání akce

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Typ akce podle státní příslušnosti

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Kód UT WoS článku

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