"Neuvedeno."@en . . . . "1"^^ . . . "Molecular modeling using empirical foce field combined with experiment (X-ray diffraction and IR spectroscopy) was used to reveal the structure and structure-properties relationship in two fields of materials research: (1) design of new liquid crystallin"@en . . . "0"^^ . . "Molecular modeling using empirical force fields ( molecular mechanics and classical molecular dynamics simulations ) will be targeted to the development of new liquid crystalline (LC) polymers and intercalates. Methods and strategy of modeling will beworked out based on experimental data (x-ray diffraction, IR spectroscopy etc.), to reveal the structures and structure-properties relationship of LC polymers and intercalates. The commercial software package Cerius for molecular modeling will beextended with our own program specialized for the above mentioned supramolecular systems. The recommendation for the technology of materials preparation will be derived from the modeling results to optimize the required properties. That means in case ofLC polymers: the liquid crystalline behavior of polymer system in reasonable temperature range preserving a good mould ability and thermal stability. In case of intercalates: the search for the convenient host-guest combination, guest concentration,"@en . . "Molekul\u00E1rn\u00ED modelov\u00E1n\u00ED s vyu\u017Eit\u00EDm empirick\u00FDch silov\u00FDch pol\u00ED v kombinaci s experimentem (Rtg difrakce, I\u010C spektroskopie) bylo pou\u017Eito pro ur\u010Den\u00ED struktury a vztahu struktury a vlastnost\u00ED ve dvou oblastech materi\u00E1lov\u00E9ho v\u00FDzkumu: (1) p\u0159i v\u00FDvoji nov\u00FDch kapal"@cs . "0"^^ . . "Molecular Modeling of Liquid Crystalline Polymers and Intercalates"@en . . "25"^^ . "2009-01-15+01:00"^^ . . . "25"^^ . . "Molekul\u00E1rn\u00ED modelov\u00E1n\u00ED pomoc\u00ED empirick\u00FDch silov\u00FDch pol\u00ED (molekul\u00E1rn\u00ED mechanika a klasick\u00E1 molekul\u00E1rn\u00ED dynamika) budou pou\u017Eity ve v\u00FDvoji nov\u00FDch kapaln\u011B krystalick\u00FDch (LC) polymer\u016F a interkal\u00E1t\u016F. Bude vypracov\u00E1na metodika a strategie modelov\u00E1n\u00ED zalo\u017Een\u00E1 naexperimentu (rtg difrakce, I\u010C spektroskopie atd.), kter\u00E1 odhal\u00ED strukturu a vztah struktury a vlastnost\u00ED LC polymer\u016F a interkal\u00E1t\u016F. Komer\u010Dn\u00ED software Cerius pro molekul\u00E1rn\u00ED simulace bude roz\u0161\u00ED\u0159en o n\u00E1\u0161 vlastn\u00ED program specializovan\u00FD na v\u00FD\u0161e uveden\u00E9supramole-kul\u00E1rn\u00ED syst\u00E9my. Doporu\u010Den\u00ED pro technologii p\u0159\u00EDpravy materi\u00E1l\u016F, vypracovan\u00E1 na z\u00E1klad\u011B modelov\u00E1n\u00ED pomohou optimalizovat jejich po\u017Eadovan\u00E9 vlastnosti. V\u00A0p\u0159\u00EDpad\u011B LC polymer\u016F to znamen\u00E1 zachov\u00E1n\u00ED kapaln\u011B krystalick\u00E9ho chov\u00E1n\u00ED, teplotn\u00ED stability aschopnosti tv\u00E1\u0159en\u00ED v\u00A0rozumn\u00E9m teplotn\u00EDm intervalu. V\u00A0p\u0159\u00EDpad\u011B interkal\u00E1tu jde o hled\u00E1n\u00ED vhodn\u00E9 kombinace host-hostitel, koncentrace host\u016F, jejich ukotven\u00ED atd. Vlastnosti t\u011Bchto syst\u00E9m\u016F jsou determinov\u00E1ny jejich molekul\u00E1rn\u00ED architekturou a p\u0159edstavuj\u00ED" . . "Molekul\u00E1rn\u00ED modelov\u00E1n\u00ED kapaln\u011B krystalick\u00FDch polymer\u016F a interkal\u00E1t\u016F" . "http://www.isvav.cz/projectDetail.do?rowId=GA202/03/0818"^^ . . . . . "GA202/03/0818" . .