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National Repository of Grey Literature 2 records found  Search took 0.00 seconds. 
Comprehensive Suite of Coarse-grain Modeling Tools Formulated upon Dissipative Particle Dynamics.
 Moore, J.D. ; Larentzos, J.P. ; Izvekov, S. ; Lísal, Martin ; Brennan, J.K.
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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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