"Pro hodnocen\u00ED molekulov\u011B s\u00ED\u0165ov\u00E9ho \u00FA\u010Dinku vybran\u00FDch zeolit\u016F a pro pochopen\u00ED \u00FAlohy jednotliv\u00FDch \u010D\u00E1st\u00ED prostoru zeolitick\u00FDch kan\u00E1l\u016F v separa\u010Dn\u00EDch d\u011Bj\u00EDch a katalytick\u00FDch p\u0159em\u011Bn\u00E1ch m\u00E1 prvo\u0159ad\u00FD v\u00FDznam informace o dostupnosti jednotliv\u00FDch \u010D\u00E1st\u00ED kan\u00E1lov\u00E9 struktury pro r\u016Fzn\u00E9 t\u0159\u00EDdy molekul. Zku\u0161ebn\u00ED molekuly zvolen\u00E9 v r\u00E1mci tohoto projektu k vy\u0161et\u0159ov\u00E1n\u00ED dostupnosti kan\u00E1l\u016F st\u0159edn\u00ED velikosti jsou benzen a jeho alkylderiv\u00E1ty. C\u00EDlem projektu je p\u0159isp\u011Bt pomoc\u00ED po\u010D\u00EDta\u010Dov\u00E9 simulace d\u011Bj\u016F k odpov\u011Bdi na ot\u00E1zky typu:(i) jak\u00E1 je pr\u016Fchodnost jednotliv\u00FDch typ\u016F kan\u00E1l\u016F pro zvolen\u00E9 zku\u0161ebn\u00ED molekuly (ii) jak\u00E1 je kritick\u00E1 d\u00E9lka molekuly, p\u0159in\u00ED\u017E se m\u011Bn\u00ED 3D(2D) difuse na 1D \u010Di 2x 1D (3x1D) difusi (iii) jak\u00FD p\u0159\u00EDsp\u011Bvek k v\u00FDsledn\u00E9mu potenci\u00E1ln\u00EDmu reliefu p\u0159edstavuj\u00ED jednotliv\u00E9 typy mezimolekul\u00E1rn\u00EDch interakc\u00ED a flexibilita molekul a kysl\u00EDkov\u00FDch kruh\u016F. Budou provedeny experimenty pro z\u00EDsk\u00E1n\u00ED p\u0159\u00EDslu\u0161n\u00FDch sorp\u010Dn\u00EDch dat." . " Potential energy surface" . "5"^^ . " Sorption kinetics" . "5"^^ . " FTIR" . . . . . " Molecule mobility" . "2004-10-13+02:00"^^ . "When ona wants to characterize a molecular sieve effect of selected zeolites and to understand the role of their intracrystalline void space in separation processes and catalytic transformations it is necessary to gain information on accessibility of spaces in zeolite channel system for various classes of molecules. As probe molecules to explore the accessibility of medium pore zeolites we have selected benzene and its alkylderivatives. The principal goal of the project is to contribute to answering the following questions by computional simulation: (i) what would be the permeability of various channel types for selected probe molecules, (ii) what would be a critical molecule length awhich causes the 3D(2D) diffusion degeneration to 1D or 2x1D (3x1D), (iii) what would be the separate intermolecular interaction types, molecular flexibility and oxygen rings contribution to resulting potential field. Experiments will be performed to obtain the corresponding sorption data."@en . . " Percolation" . . "Zeolite" . " Diffusion" . . . "Byly z\u00EDsk\u00E1ny informace o dostupnosti kan\u00E1lov\u00E9 struktury silikalitu-1 pro jod a arom\u00E1ty a dal\u0161\u00ED molekuly z molekul\u00E1rn\u00EDch \u00FAdaj\u016F a pomoc\u00ED sv\u011Bteln\u00E9 mikroskopie. Pro v\u00FDvoj dostupnosti vnit\u0159. objemu krystalu byl vytvo\u0159en kinetick\u00FD model"@cs . " MFI" . . . " Iodine indicator" . . . "http://www.isvav.cz/projectDetail.do?rowId=IAA1040101"^^ . . "Accessibility of the channel system in medium pore zeolites for molecules of aromatics. Computational simulation of the phenomenon."@en . "Zeolite; MFI; Aromatics; Iodine indicator; Computational simulation; Potential energy surface; Molecule mobility; Percolation; Immobilization; Lattice flexibility; Void space accessibility; FTIR; Sorption kinetics; Diffusion;"@en . " Void space accessibility" . "2"^^ . "0"^^ . " Aromatics" . . . "0"^^ . " Computational simulation" . " Immobilization" . . " Lattice flexibility" . . "Dostupnost kan\u00E1l\u016F v zeolitech o st\u0159edn\u00ED velikosti p\u00F3r\u016F pro molekuly arom\u00E1t\u016F; po\u010D\u00EDta\u010Dov\u00E1 simulace jevu" . "IAA1040101" .