Titlebook: Scientific Computing in Chemical Engineering II; Computational Fluid Frerich Keil (Chair of Chemical Reaction Engineeri Conference proceed

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https://doi.org/10.1007/978-3-642-60185-9Absorption; Chemical Engineering; Computeranwendung; Computing; Fluid Dynamics; Fluiddynamik; RSI; mathemat

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ZEST

Efficient Bifurcation Analysis of Forced Periodic Processesdynamics and bifurcation diagrams of spatially distributed and periodically forced processes. The numerical method combines shooting, Broyden’s Jacobian update, continuation and direct Fréchet differentiation of the PDEs describing the system. The reverse-flow reactor is used to illustrate the appli

AXIOM

FLIRT

Non-Adiabatic Effects in Quantum-Classical Molecular Dynamicsel. This model describes most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of a wavefunction. We review the conditions under which the QCMD model is known to approximate the full quantum dynamical evolution of the system

essential-fats

Molecular Dynamics Simulation of Penetrant Transport in Organic/Inorganic Composite Membrane Materiaisting of polymer and microporous inorganic materials. The two model components, an amorphously packed rubbery polymer (PDMS) with included gas molecules (../.. and ../.. mixtures, respectively) and a surface modified fully siliceous type-A zeolite (ZK4) were constructed separately and then combined

NIL

HARP

Monte Carlo simulation of diffusion within three-dimensional pores with irregular wallsard-Jones 12–6 potential is introduced to calculate the interaction between diffusing species and the pore walls. From the simulation, the diffusion within the irregular pores could be anomalous or normal depending on the molecular size and pore diameter. Moreover, the diffusivity in irregular pores

APEX