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| Description
| - Molecular simulations methods were used for calculation and possible prediction of crystal structures of energetic materials. Calculated results for selected energetic material (RDX, TNA) were compared with real crystal structures. Mainly these items were compared: arrangement of individual molecules, space group and energy minimum for experimental and calculated models. Calculations were done in different types of empirical force fields, in different modeling environment (Cerius2 modules ? crystal builder, off setup, minimizer, crystal packer, Material Studio module ? builders, discover, charge modification), under different conditions (1) with and without respect to conformation of real crystal structure, (2) with the same space group for calculated and experimental sample or with neglecting of space group symmetry, (3) with different arrangement of individual molecules in the crystal structure etc. Crystal structures of calculated models with minimum energy were compared with published experimenta
- Molecular simulations methods were used for calculation and possible prediction of crystal structures of energetic materials. Calculated results for selected energetic material (RDX, TNA) were compared with real crystal structures. Mainly these items were compared: arrangement of individual molecules, space group and energy minimum for experimental and calculated models. Calculations were done in different types of empirical force fields, in different modeling environment (Cerius2 modules ? crystal builder, off setup, minimizer, crystal packer, Material Studio module ? builders, discover, charge modification), under different conditions (1) with and without respect to conformation of real crystal structure, (2) with the same space group for calculated and experimental sample or with neglecting of space group symmetry, (3) with different arrangement of individual molecules in the crystal structure etc. Crystal structures of calculated models with minimum energy were compared with published experimenta (en)
- Metody molekulárních simulací byly použity pro výpočet a možnou predikci krystalových struktur energetických materiálů (EM). Pro vybrané EM (RDX, TNA) byly vypočítané krystalové struktury porovnány s reálnými hlavně se zaměřením na konfiguraci molekul, prostorovou grupu a minimální energii experimentálních a výpočtových modelů. Výpočty byly prováděny pro různé typy empirických silových polí v různě modelovaných prostředích za různých podmínek (i) s a bez ohledu ke konformaci reálné krystalové struktury, (ii) se stejnou prostorovou grupou pro počítané a experimentální vzorky nebo se zanedbáním symetrie prostorové grupy, (iii) s různým uspořádáním individuálních molekul v krystalové struktuře atd. Vypočítané a experimentálně stanovené krystalové struktury ukazují významné podobnosti v uspořádání individuálních molekul a rovněž ve vztahu k energii. Tato cesta predikce EM ukazuje, že s pomocí jednoduchých vstupních dat a molekulárních simulačních metod může být částečně vypočítána krystalová struktura. (cs)
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| Title
| - Crystal structures of selected energetic materials calculated by molecular simulations
- Výpočet krystalových struktur vybraných energetických materiálů molekulární simulací (cs)
- Crystal structures of selected energetic materials calculated by molecular simulations (en)
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| skos:prefLabel
| - Crystal structures of selected energetic materials calculated by molecular simulations
- Výpočet krystalových struktur vybraných energetických materiálů molekulární simulací (cs)
- Crystal structures of selected energetic materials calculated by molecular simulations (en)
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| skos:notation
| - RIV/00216275:25310/06:00004637!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/00216275:25310/06:00004637
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - energetic materials; RDX; TNA; molecular simulations; classical molecular dynamics simulations; hydrogen bond (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 9th International Seminar
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
| |
| http://linked.open...iv/tvurceVysledku
| - Kovář, Petr
- 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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