. "F\u00E1zov\u00E9 rovnov\u00E1hy v soustav\u00E1ch, v nich\u017E sou\u010Dasn\u011B prob\u00EDh\u00E1 chemick\u00E1 reakce, p\u0159edstavuj\u00ED d\u016Fle\u017Eit\u00FD fyzik\u00E1ln\u011B-chemick\u00FD probl\u00E9m zaj\u00EDmav\u00FD zejm\u00E9na v aplikac\u00EDch. Rovnov\u00E1ha kapalina-p\u00E1ra v reaguj\u00EDc\u00EDch syst\u00E9mech bude studov\u00E1na z t\u011Bchto hledisek: (1) teoreticky:simulace zalo\u017Een\u00E9 na metod\u011B Reaction Ensemble Monte Carlo s vyu\u017Eit\u00EDm vysoce \u00FA\u010Dinn\u00FDch simula\u010Dn\u00EDch technik; hlavn\u00ED v\u00FDstup bude predikce termodynamick\u00FDch vlastnost\u00ED v\u00EDcef\u00E1zov\u00FDch reaguj\u00EDc\u00EDch syst\u00E9m\u016F; (2) experiment\u00E1ln\u011B: prom\u011B\u0159en\u00ED f\u00E1zov\u00FDch rovnov\u00E1h vmodelov\u00FDch reaguj\u00EDc\u00EDch soustav\u00E1ch; zpracov\u00E1n\u00ED dat bude provedeno tak, aby spl\u0148ovalo v\u0161echny termodynamick\u00E9 okrajov\u00E9 podm\u00EDnky; (3) reaktivn\u00ED destilace: bude navr\u017Eena laboratorn\u00ED kolona, kter\u00E1 bude vyu\u017Eit\u00E1 pro p\u0159\u00EDm\u00E9 modelov\u00E1n\u00ED separa\u010Dn\u00EDho procesu; budeov\u011B\u0159ena sch\u016Fdnost katalytick\u00E9 reaktivn\u00ED destilace jako nov\u00E9 atypick\u00E9 separace. Tento n\u00E1vrh roz\u0161i\u0159uje a navazuje na \u00FAsp\u011B\u0161n\u011B \u0159e\u0161en\u00FD projekt (1998-2000)." . . "F\u00E1zov\u00E9 rovnov\u00E1hy v reaguj\u00EDc\u00EDch soustav\u00E1ch" . . . . . . . "7"^^ . "Neuvedeno."@en . . . "7"^^ . . "0"^^ . "http://www.isvav.cz/projectDetail.do?rowId=GA203/03/1588"^^ . "2009-01-15+01:00"^^ . "Phase equilibrium in system in which chemical reaction takes place, represents an important problem of physical chemistry, particularly interesting in applications. Vapour-liquid equilibrium in such systems will be studied from the following points ofview: (1) theoretical: the simulations based on the elaborated Reaction Ensemble Monte Carlo method using highly efficient simulation techniques; the main result will be prediction of thermodynamic properties of multiphase reacting systems; (2)experimental: the measurement of phase equilibrium in model reacting systems; the data treatment will be carried out considering all thermodynamic constraints; (3) reactive distillation: as the practical application, a laboratory column will be designedand used for direct modelling of separation process; feasibility of catalytic reactive distillation will be examined as a breakthrough in separation technique. This proposal extends the successfully completed project (1998-2000)."@en . . "Teorie. Pozornost byla soust\u0159ed\u011Bna na molekul\u00E1rn\u00ED simulace. Metoda Reaction Ensemble Monte Carlo (REMC) byla rozvinut\u00E1 a pou\u017Eit\u00E1 pro prakticky v\u00FDznamn\u00E9 syst\u00E9my. D\u00E1le byla REMC metoda kombinov\u00E1na s\u00A0metodou molekul\u00E1rn\u00ED dynamiky - jako metoda Reaction Ensem"@cs . . . "1"^^ . . "Phase equilibria in reacting systems"@en . . . "GA203/03/1588" . . "0"^^ . "Theory. Molecular simulations were studied. Reaction Ensemble Monte Carlo (REMC) has been developed and applied to practically important systems. The REMC was then combined with method of molecular dynamics as Reaction Ensemble Molecular Dynamics (RxMD),"@en . .