"The main goal of the presented project is to develop and implement a molecular-level Monte Carlo method for\u00A0determination of vapor-liquid equilibria of multicomponent mixtures, with the main interest in dew-point calculations, and demonstrate their applicability for different problems in chemical industry. In the first part of the project, the algorithm will be developed and tested first for multicomponent mixtures described by the simple pair potencials (Lennard-Jones model) and then extended to real substances, which are commonly used in chemical industry. The developed method will be finally modified by considering determination of different chemical-engineering problems and its efficiency will be assessed."@en . "Byla vyvinuta a implementov\u00E1na nov\u00E1 metoda v\u00FDpo\u010Dt\u016F rovnov\u00E1h plyn-kapalina sm\u011Bs\u00ED pomoc\u00ED molekul\u00E1rn\u00EDch simulac\u00ED. \u00DAdaje \u0159e\u0161itele o v\u00FDsledc\u00EDch projektu jsou adekv\u00E1tn\u00ED. Vyvinut\u00E1 metoda je pou\u017Eiteln\u00E1 v oblasti chlad\u00EDrenstv\u00ED a skladov\u00E1n\u00ED kapalin. V\u00FDsledky grantu byly publikov\u00E1ny ve 3 publikac\u00EDch (2 uznan\u00E9). Nedostatky v dodr\u017Eov\u00E1n\u00ED pravidel a \u010Derp\u00E1n\u00ED prost\u0159edk\u016F: zd\u016Fvodn\u011Bn\u00ED v\u00EDcen\u00E1sobn\u00E9 dedikace."@cs . . "1"^^ . "Molecular-level vapor-liquid equilibrium study of multicomponent mixtures for application in chemical industry"@en . . "2015-05-22+02:00"^^ . . "0"^^ . "2"^^ . . . "2"^^ . . . . "2014-12-31+01:00"^^ . . . . . "vapor-liquid equilibrium multicomponent mixtures dew point Monte Carlo simulation"@en . . "2011-01-01+01:00"^^ . . "http://www.isvav.cz/projectDetail.do?rowId=GPP208/11/P392"^^ . "Studium rovnov\u00E1hy kapalina-p\u00E1ra v\u00EDceslo\u017Ekov\u00FDch sm\u011Bs\u00ED na molekul\u00E1rn\u00ED \u00FArovni pro vyu\u017Eit\u00ED v chemick\u00E9m pr\u016Fmyslu" . "A new method of calculation of the balance of gas-liquid mixtures using molecular simulations was developed and implemented. Data given by investigator on the results of the project are adequate. The developed method is applicable in the field of refrigeration and storage of liquids. The results of the grant were published in 3 papers (2 recognized). Un-proper multiple dedication in one paper."@en . "Hlavn\u00EDm c\u00EDlem navrhovan\u00E9ho projektu je vyvinout nov\u00E9 metody pro stanoven\u00ED rovnov\u00E1hy kapalina-p\u00E1ra v\u00EDceslo\u017Ekov\u00FDch sm\u011Bs\u00ED pomoc\u00ED Monte Carlo molekul\u00E1rn\u00EDch simulac\u00ED, a to p\u0159edev\u0161\u00EDm pro p\u0159\u00EDpad v\u00FDpo\u010Dtu teploty a tlaku rosn\u00E9ho bodu (\u201EDew P\u201C a \u201EDew T\u201C metody). Dal\u0161\u00EDm c\u00EDlem je uk\u00E1zat jejich aplikace p\u0159i \u0159e\u0161en\u00ED r\u016Fzn\u00FDch probl\u00E9m\u016F v chemick\u00E9m pr\u016Fmyslu.\u00A0V prvn\u00ED \u010D\u00E1sti projektu bude navr\u017Een\u00E1 metoda testov\u00E1na pro v\u00EDceslo\u017Ekov\u00E9 sm\u011Bsi popsan\u00E9 jednoduch\u00FDm p\u00E1rov\u00FDm potenci\u00E1lem (Lennard-Jones\u016Fv model). Algoritmus bude d\u00E1le roz\u0161\u00ED\u0159en na l\u00E1tky, kter\u00E9 jsou d\u016Fle\u017Eit\u00E9 pro n\u011Bkter\u00E9 aplikace v chemick\u00E9m pr\u016Fmyslu. Posledn\u00EDm krokem bude modifikace metody pro \u0159e\u0161en\u00ED chemicko-in\u017Een\u00FDrsk\u00FDch probl\u00E9m\u016F, p\u0159i\u010Dem\u017E bude zhodnocena i efektivita navr\u017Een\u00FDch algoritm\u016F." . . . "GPP208/11/P392" . "0"^^ . . .