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Simulace reaktivních systémů na molekulární úrovni
Lísal, Martin ; Smith, W. R. ; Brennan, J. K.
We rewiew the reaction ensemble method for the computer simulation of chemically-reacting systems in bulk and confinement. We show applications of the method to reactive distillation and plasmas, and reactions in carbon slits and carbon nanotubes. We further present direct simulation methods for reacting and noncreating systems at fixed total internal energy or enthalpy, and we discussed their applications to calculations of adiabatic reaction temperature for industrially important ammonia synthesis reaction and to Joule-Thomson processes. Finally, we present combination of the reaction ensemble method with molecular dynamics to model reactions and adsorptions in nanochemical devices.
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Transport binární směsi adsorbujících se plynů ve Vycorovém skle
Čermáková, Jiřina ; Yang, J. ; Uchytil, Petr ; Seidel-Morgenstern, A.
Efficiency of the gas separation with porous ceramic membranes might be expected higher for gas mixtures of adsorbable and nonadsorbable components in comparison with mixtures of only nonadsorbable gases. The reason is the additional specific contribution of surface diffusion to the gas transfer through a membrane in the case of the existing adsorption of permeating substances. The transport of pure nonadsorbable gases in porous material was already well described [1]. This work deals with the transport of binary adsorbable gases through porous Vycor glass. The transport of adsorbable gases in such pores is considered to be contributed by both gas phase and surface diffusion. The measurements were performed using a modified Wicke-Kallenbach cell possessing a closed and an open chambers [2, 3].
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Sorpce organických látek v nízkohustotní polyethylenové membráně
Friess, K. ; Machková, J. ; Šípek, M. ; Bartovská, P. ; Sysel, P. ; Izák, Pavel
This paper deals with the sorption of organic vapors (benzene, toluene, cyclohexane, hexane, heptane, acetone, methanol and chloroform) in low density polyethylene membrane BRALEN FB2-30 at 298 K. The sorption of all matters from liquid phase at the same temperature is also under study. The sorption apparatus with Mc Bain spiral quartz balance enabled to follow the sorption kinetics and from experimental data the polymer-solvent interaction parameters were calculated on the bases by Flory-Huggins theory.
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Extrakce silice z řebříčku superkritickým CO2
Bocevska, M. ; Sovová, Helena
Flowers of yarrow were extracted with supercritical carbon dioxide using onestage sub-critical separation. The process was conducted to optimize conditions for obtaining essential oil free of waxes. The effectiveness of the process was compared with hydrodistillation. It was established that particle size has no influence on extraction yields.
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Lipolýza v superkritických tekutinách katalyzovaná enzymy
Bernášek, Prokop ; Sovová, Helena
In this work we investigated influences of some conditions on the conversion degree of lipase-catalysed ethanolysis of blackcurrant oil in supercritical carbon dioxide (SC-CO2). A continuous-flow reactor containing an immobilized enzyme was applied. The examined conditions were flow of SC-CO2 flow of ethanol, water content and geometrical adjustment of the reactor.
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