Molecular-Level Simulation of Reacting Systems in Bulk and Confinement

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F04%3A00104922" target="_blank" >RIV/67985858:_____/04:00104922 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Molecular-Level Simulation of Reacting Systems in Bulk and Confinement
Original language description
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.
Czech name
Simulace reaktivních systémů na molekulární úrovni
Czech description
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.

Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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