By Guy B. Marin
Content material: hide -- Advances in Chemical Engineering -- Contents -- members -- Preface -- A evaluation of Multiscale research: Examples from structures Biology, fabrics Engineering, and different Fluid-Surface Interacting structures -- creation -- Deterministic, Continuum types -- Hierarchy of versions -- fixing Deterministic, Continuum Differential Equation versions: strategies and standing -- evaluation of Discrete, Particle types -- Hierarchy of Stochastic types for Well-mixed, Chemically Reacting structures -- fixing grasp Equations Stochastically: Monte Carlo equipment -- category of Multiscale Simulation techniques -- Hybrid Multiscale Simulation -- Onion-type Hybrid Multiscale Simulations and Algorithms -- software of Onion-type Hybrid Multiscale Simulation to development of fabrics -- functions of Onion-type Hybrid Multiscale Simulation to different components -- Multigrid-type Hybrid Multiscale Simulations -- An instance of Multigrid-type Hybrid Multiscale Simulation for progress lower than huge size Scale Gradients -- demanding situations in Hybrid Multiscale Simulations -- Coarse Graining of Stochastic versions -- Temporal Upscaling of KMC Simulation in Well-mixed structures -- Spatial Upscaling of disbursed (Lattice) KMC Simulation -- Spatiotemporal Acceleration of allotted (Lattice) KMC Simulation -- Multiscale, Stochastic Modeling of organic Networks -- Spatially Well-mixed structures -- Spatially allotted structures -- structures initiatives -- Sensitivity and Identifiability Analyses -- Parameter Estimation from Experimental facts and Finer Scale versions -- version aid and regulate -- Bifurcation -- Outlook -- Acknowledgments -- Quantifying Physics and Chemistry at a number of Length-scales utilizing Magnetic Resonance thoughts -- creation -- rules of MR Measurements -- Spatially Unresolved and Spatially Resolved Experiments -- Nuclear Spin rest occasions -- shipping -- Temperature -- The K-space Raster -- quickly facts Acquisition -- contemporary advancements in MR as a device in Chemical Engineering study -- ''Ultra-fast'' Imaging of pace Fields -- a number of photos From a unmarried Excitation -- Imaging Rotating structures -- ''Ultra-fast'' Diffusion dimension -- Gas-phase MR -- response Engineering: From Catalyst to Reactor -- MR Spectroscopy of Catalysts -- Micro-imaging and Molecular Diffusion experiences of shaped Catalyst Pellets -- Single-Phase stream in Fixed-Bed Reactors -- Measuring Chemical Composition and Mass move in Fixed-Bed Reactors: In Situ stories of Reactions -- Two-Phase movement in Fixed-Bed Reactors -- Hydrodynamic Transitions in Fixed-Bed Reactors -- destiny clients -- Acknowledgments -- Modeling of shipping and Transformation tactics in Porous and Multiphase our bodies -- advent -- method -- illustration of Multiphase Media -- constitution Acquisition -- Morphological Characterization -- electronic Reconstruction of Multiphase Media -- Calculation of potent houses -- Effective-scale shipping versions -- differences -- Skeletonization -- section Transitions
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Additional info for Advances in Chemical Engineering: Multiscale Analysis
In the area of ﬂuids, coupling of MD near a wall with a continuum, deterministic description of the Navier–Stokes unidirectional ﬂow farther away from the wall based on overlapping subdomains of domain decomposition was presented in O’Connell and Thompson (1995). A nice description of ensuring continuity of momentum ﬂux was given and the velocity ﬁeld was made consistent across the interface by using constraint dynamics in MD. See also Nie et al. (2003) for coupling of MD with a continuum model of ﬂow, and Hadjiconstantinou and Patera (1997), where MD was again coupled with a continuum description of the incompressible Navier–Stokes solved using a spectral element method and the Schwart alternating method with overlapping subdomains.
Subsequently, the equilibrium conﬁguration at 0 K is determined from an energy minimization of the total energy of all cells to provide the deformation ﬁeld. It is worth noting that the embedding process of the quasi-continuum method (single atom resolving the energy of a coarse FEM cell) has a stronger parallel to the multigrid-type hybrid simulation discussed in the next section than the oniontype simulation, at least in the overlapping regime. The quasi-continuum approach has been successful in static problems but limited to equilibrium situations and 0 K.
3b). A departure from other recent hybrid simulations mentioned above is that the authors partitioned the reactions into three levels, namely, slow, intermediate, and fast. This partitioning was based not only on propensities but also on population sizes. Furthermore, they emphasized that semi-implicit or implicit solvers should be used for SODEs to cope with possible stiffness, a very reasonable proposal that was also followed by Zak et al. (2003). The constraint on the t-leap time increment of the original method being sufﬁciently small to avoid negative concentrations (see section on temporal acceleration of KMC methods) was also brought up, and it appears that it limited, at least in part, the computational speed up to less than a factor of 2.
Advances in Chemical Engineering: Multiscale Analysis by Guy B. Marin