. " vibrational" . "GA203/09/0143" . "C\u00EDlem projektu je z\u00EDskat nov\u00E9 informace (s atom\u00E1rn\u00EDm rozli\u0161en\u00EDm) o struktu\u0159e, stabilit\u011B a vibra\u010Dn\u00ED dynamice komplex\u016F vnikl\u00FDch adsorpc\u00ED molekul na mimom\u0159\u00ED\u017Ekov\u00FDch kationtech v zeolitech. P\u0159edm\u011Btem v\u00FDzkumu bude studium interakce molekul d\u016Fle\u017Eit\u00FDch z hlediska ulo\u017Een\u00ED a p\u0159enosu energie (H2) nebo environment\u00E1ln\u00EDho v\u00FDznamu (CO2). Rovn\u011B\u017E bude studov\u00E1na adsorpce technologicky d\u016Fle\u017Eit\u00FDch molekul z hlediska jejich separace a \u010Di\u0161t\u011Bn\u00ED (uholovod\u00EDky). Kombinace experiment\u00E1ln\u00EDch a teoretick\u00FDch p\u0159\u00EDstup\u016F umo\u017E\u0148uje lep\u0161\u00ED porozumn\u011Bn\u00ED experiment\u00E1ln\u00EDch dat. Projekt se zam\u011B\u0159\u00ED na interpretaci FTIR spekter vyu\u017E\u00EDvan\u00FDch k charakterizaci syst\u00E9m\u016F a mikrokalorimetrii u\u017E\u00EDvanou pro p\u0159esn\u00E9 m\u011B\u0159en\u00ED adsorp\u010Dn\u00EDch tepel. Lze o\u010Dek\u00E1vat, \u017Ee kombinace experiment\u00E1ln\u00EDch a teoretick\u00FDch p\u0159\u00EDstup\u016F n\u00E1m umo\u017En\u00ED pochopit p\u0159\u00ED\u010Diny rozd\u00EDl\u016F v adsorp\u010Dn\u00EDch enthalpi\u00EDch pozorovan\u00FDch pro zd\u00E1nliv\u011B podobn\u00E9 materi\u00E1ly. Tyto znalosti d\u00E1le napomohou k navr\u017Een\u00ED optim\u00E1ln\u00EDch materi\u00E1l\u016F pro studovan\u00E9 procesy." . "0"^^ . "2012-12-31+01:00"^^ . " modeling" . "2014-01-30+01:00"^^ . "1"^^ . "Tento projekt byl zam\u011B\u0159en na studium struktury a stability adsorp\u010Dn\u00EDch komplex\u016F v zeolitech. Tento v\u00FDzkum p\u0159in\u00E1\u0161\u00ED d\u016Fle\u017Eit\u00E9 poznatky o tom, jak\u00FDm zp\u016Fsobem koordinace kationtu v zeolitech ovliv\u0148uje stabilitu adsorp\u010Dn\u00EDch komplex\u016F. V r\u00E1mci tohoto projektu bylo opublikov\u00E1no 16 \u010Dl\u00E1nk\u016F, v\u010Detn\u011B \u010Dl\u00E1nk\u016F s exkluz\u00EDvn\u00EDm pod\u011Bkov\u00E1n\u00EDm, co\u017E je vynikaj\u00EDc\u00ED v\u00FDkon. Grantov\u00E1 zpr\u00E1va je dob\u0159e vypracovan\u00E1."@cs . "2"^^ . . "2009-01-01+01:00"^^ . "adsorption; zeolite; modeling; DFT; vibrational; dynamics; microcalorimetry"@en . . . . . . . "This project is aimed at the investigation of structure and stability of adsorption complexes formed in zeolites. The research brings about important information how coordination of cations in zeolites influences the stability of adsorption complexes. In the frame of the project 16 papers were published, which is an excellent performance. Grant report is very well elaborated."@en . " dynamics" . "16"^^ . . "The goal of this project is to gain a new insight (at the atomic scale level) into the structure and stability of various adsorption complexes formed on extra-framework metal cations in zeolites and into the vibrational dynamics of formed adsorption complexes. We will focus on the investigation of the adsorption of the small molecules that play an important role in energy storage (H2), environmental issues (CO2) or in other technological applications like gas separation and purification (hydrocarbons). From the combination of experimental and theoretical investigations a better understanding of experimental data can be obtained. We will focus on the FTIR for the characterization of adsorption complexes and on the microcalorimetry for the adsorption enthalpy measurements. It is expected that from the combination of experimental and theoretical approaches we can understand what is behind the differences between adsorption enthalpies measured for seemingly similar materials and this insight can help in a design of the optimal material for particular process."@en . "16"^^ . . . . " DFT" . . "Combined theoretical and experimental investigation of gas-zeolite interaction: adsorption, separation, gas storage"@en . . " zeolite" . . . . "adsorption" . "Kombinovan\u00E9 teoretick\u00E9 a experiment\u00E1ln\u00ED studium interakce molekul se zeolity: adsorpce, separace a uchov\u00E1v\u00E1n\u00ED plyn\u016F" . . . "2012-03-30+02:00"^^ . "http://www.isvav.cz/projectDetail.do?rowId=GA203/09/0143"^^ .