"0"^^ . . "http://www.isvav.cz/projectDetail.do?rowId=1ET400720507"^^ . "Projekt se zab\u00FDval v\u00FDvojem nov\u00FDch metod pro molekul\u00E1rn\u00ED a mesoskopick\u00E9 simulace vlastnost\u00ED syst\u00E9m\u016F p\u0159i extr\u00E9mn\u00EDch (laboratorn\u011B t\u011B\u017Eko dostupn\u00FDch) experiment\u00E1ln\u00EDch podm\u00EDnk\u00E1ch (vysok\u00E9 teploty a tlaky, nanorozm\u011Bry) a jejich pr\u016Fmyslov\u00FDch aplikac\u00ED."@cs . "molecular simulations" . "The project deals with the development and subsequent applications of new methods and algoritms for computer modeling and molecular simulations in geochemistry, particularly for geological fluid systems at extreme experimental conditions. The target of the research are (1) state and phase behavior of geological fluids at high temperatures and high pressures, and (2) physico-chemical properties of geological fluid systems at porous media. The goal of the project is the development of molecular simulation methodology for high-density chemically-reacting fluid systems in bulk and confinement. The applied methodology starts with the development and optimization of appropriate models and algorithms that are followed by the investigation of the models and assessment of the results and ends with applications of the models to selected geological problems."@en . . . " Monte Carlo and molecular dynamics" . " physico-chemical properties" . "Molecular simulations at extreme experimental conditions: Application of advanced methods to geochemistry"@en . " geochemistry" . . "1ET400720507" . "2009-03-11+01:00"^^ . . . . . "2010-04-15+02:00"^^ . "2005-01-01+01:00"^^ . "20"^^ . . "20"^^ . . . . . "The project dealt with the development and subsequent applications of novel methods for molecular and mesoscale simulations of industrially important systems at extreme experimental conditions (high pressures and temperatures, nanoconfinement)."@en . . "molecular simulations; Monte Carlo and molecular dynamics; reaction ensemble; physico-chemical properties; geochemistry; geological fluid systems; rock inclusions"@en . . " geological fluid systems" . . "Molekul\u00E1rn\u00ED simulace p\u0159i extr\u00E9mn\u00EDch experiment\u00E1ln\u00EDch podm\u00EDnk\u00E1ch: aplikace pokro\u010Dil\u00FDch metod v geochemii" . "0"^^ . "2009-12-31+01:00"^^ . "Projekt se zab\u00FDv\u00E1 v\u00FDvojem nov\u00FDch metod a algorim\u016F pro po\u010D\u00EDta\u010Dov\u00E9 modelov\u00E1n\u00ED a molekul\u00E1rn\u00ED simulace fyzik\u00E1ln\u011B-chemick\u00FDch vlastnost\u00ED fluidn\u00EDch syst\u00E9m\u016F p\u0159i extr\u00E9mn\u00EDch (laboratorn\u011B t\u011B\u017Eko dostupn\u00FDch) experiment\u00E1ln\u00EDch podm\u00EDnk\u00E1ch (vysok\u00E9 teploty a tlaky, nanorozm\u011Bry) a jejich aplikac\u00EDch v geochemii. P\u0159edm\u011Btem v\u00FDzkumu jsou (1) stavov\u00E9 a f\u00E1zov\u00E9 chov\u00E1n\u00ED geologick\u00FDch tekutin p\u0159i vysok\u00FDch teplot\u00E1ch a tlac\u00EDch a (2) fyzik\u00E1ln\u011B-chemick\u00E9 vlastnosti geologick\u00FDch tekutin v por\u00E9zn\u00EDch materi\u00E1lech. C\u00EDlem projektu je rozvoj metodologie molekul\u00E1rn\u00EDch simulac\u00ED vysokohustotn\u00EDch chemicky reaguj\u00EDc\u00ED fluidn\u00EDch syst\u00E9m\u016F. Pou\u017Eit\u00E1 metodika p\u0159edpokl\u00E1d\u00E1 nejprve v\u00FDvoj a optimalizaci p\u0159\u00EDslu\u0161n\u00FDch algoritm\u016F a model\u016F, n\u00E1sledn\u00E9 studium po\u010D\u00EDta\u010Dov\u00FDch model\u016F a vyhodnocen\u00ED jejich v\u00FDsledk\u016F a v z\u00E1v\u011Bru aplikaci vytvo\u0159en\u00FDch model\u016F a metodik na vybran\u00E9 konkr\u00E9tn\u00ED geochemick\u00E9 syst\u00E9my." . "1"^^ . . . " reaction ensemble" . . .