0104922 - UCHP-M 20040176 RIV CZ eng C - Conference Paper (international conference)
Lísal, Martin - Smith, W. R. - Brennan, J. K.
Molecular-Level Simulation of Reacting Systems in Bulk and Confinement.
[Simulace reaktivních systémů na molekulární úrovni.]
Summaries 2. Praha: Process Engineering Publisher, 2004, s. 502. ISBN 80-86059-40-5.
[International Congress of Chemical and Process Engineering CHISA 2004 /16./. Praha (CZ), 22.08.2004-26.08.2004]
Institutional research plan: CEZ:AV0Z4072921
Keywords : molecular simulation * bulk and confinement * reacting systems
Subject RIV: CF - Physical ; Theoretical Chemistry

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.

Jsou prezentovány metody molekulárních simulací reakčních systémů na molekulární úrovni. Metody jsou aplikovány např. na reaktivní distilaci či na reakce ve slitech a nanotrubičkách. Jsou též ukázány aplikace na průtokové reaktory.
Permanent Link: http://hdl.handle.net/11104/0012181