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| rdf:type
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| Description
| - Byla řešena predikce krystalových struktur TNIW pomocí metod molekulární mechaniky. Vypočítané struktury byly porovnány s reálnými experimentálně stanovenými strukturami.Predikce TNIW byla řešena třemi různými cestami: (i) doplněním TEX o další dvě nitroskupiny (ii) odstraněním dvou nitroskupin z molekuly HNIW (iii) přímým výpočtem krystalové struktury TNIW na základě modifikovaných molekulárních postupů vyvinutých pro RDX a TNA. Srovnávány byly tyto vlastnosti: minimální energie pro modely a umístění molekul v mřížkách. Výpočty byly dělány pomocí programů Cerius2 a Material Studio modeling environment v modulu Crystal Packer.Vypočítané a experimentální krystalové struktury jsou velmi vzájemně blízké pro řešené struktury. (cs)
- 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 arrangement of 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 structures show si
- 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 arrangement of 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 structures show si (en)
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| Title
| - Crystal structures of energetic materials calculated by molecular simulations
- Krystalové struktury vypočítané pomocí molekulárních simulací (cs)
- Crystal structures of energetic materials calculated by molecular simulations (en)
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| skos:prefLabel
| - Crystal structures of energetic materials calculated by molecular simulations
- Krystalové struktury vypočítané pomocí molekulárních simulací (cs)
- Crystal structures of energetic materials calculated by molecular simulations (en)
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| skos:notation
| - RIV/00216275:25310/07:00006527!RIV08-MSM-25310___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - Z(MSM0021620835), Z(MSM0021627501)
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/00216275:25310/07:00006527
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Explosives, polynitramines; TEX; HNIW; TNIW; isowurtzitanes; molecular mechanics; hydrogen bond; crystal structure (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/mistoVydani
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| http://linked.open...i/riv/nazevZdroje
| - Proceedings of the 10th conference New Trends in Research of Energetic Materials
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...iv/tvurceVysledku
| - Pospíšil, Miroslav
- Vávra, Pavel
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| http://linked.open...n/vavai/riv/zamer
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| number of pages
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| http://purl.org/ne...btex#hasPublisher
| |
| https://schema.org/isbn
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| http://localhost/t...ganizacniJednotka
| |
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