Nonlinear chemical dynamics computer simulations

Computational Fluid Dynamics (CFD) and Process Simulation are important tools for the design and optimization of chemical processes (Bezzo et al., 2000). CFD is a particularly powerful tool for the study of fluid dynamics and heat transfer with detailed account of complex equipment geometry. Nonetheless, despite many recent improvements, CFD s ability to describe the physics or solve the underlying numerical problems in several application areas is still limited. Adsorption technology is an application area where the numerical methods employed in most CFD packages are inadequate to solve the strongly coupled nonlinearities introduced by the presence of the adsorbed phase. 

RMD Simulation of Chemical Nucleation (22). A series of microscopic computer experiments was performed using the cooperative isomerization model (Eq. 2). This system was selected for the trial simulations for several reasons First, only two chemical species are involved, so that a minimal number of particles is needed. Second, the absence of buffered chemicals (e.g., A and B in the Trimolecular reaction of the next section) eliminates the need for creation or destruction of particles in order to maintain constant populations (19., 22j. Third, the dynamical model of the cooperative mean-field interaction can be examined as a convenient means of introducing cubic or higher nonlinearity into molecular models based on binary collisions. Finally, the need for a microscopic simulation is most apparent for transitions between multi -pie macroscopic states. Indeed, the characterization of spatially localized fluctuations is of obvious importance to the understanding of nucleation phenomena. As for the equilibrium vapor-liquid and liquid-solid transitions, detailed simulations at the molecular level should provide deep physical insight into chemical nucleation processes whkh is unattainable from theory, higher-level simulation, or experiment. 

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