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

轉(zhuǎn)向

會(huì)犯錯(cuò)誤

Pavel ?apek,Andreas Seidel—Morgensternon endogenen Impulsen als vielmehr von den endogenen Potentialen und damit ggf. von deren spezifischer F?rderung abh?nge. Eine solche F?rderungsm?glichkeit besteht für die staatliche Forschungspolitik, soweit sie F?rdermittel für private, vor allem industrielle Forschung bereitstellt.

Pessary

Mathematics for Combinatorial ChemistrySome of the mathematical methods will be described which are implemented in the software package....that allows to simulate combinatorial chemistry by generating combinatorial libraries and to do screening according to geometric substructures.

演講

叢林

978-3-642-64295-1Springer-Verlag Berlin Heidelberg 1999

系列

Molecular Simulation: Phase equilibria and confined systems the emphasis is on phase equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules. The application of these methods to adsorption is also discussed, with emphasis on phase separation in porous media.

Pantry

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 application of the numerical procedure.

存心

ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computersprogram.. Parallelization strategies and performance aspects are discussed. The capabilities of this new quantum chemical code, which includes an option for scalar-relativistic calculations, are demonstrated by all-electron results for large transition metal clusters (Pd., Au.(SH).).

Cpr951

Molecular Modeling of Polymersties on the molecular level. Here we discuss two applications of force field molecular modeling to polymers (for a broader overview see for instance [1] or [2]). These include structural and dynamic properties of two vinyl polymers in aqueous solutions, and adsorption/swelling phenomena in a model polymeric network.

赤字

Sensitivity Analysis of Multicomponent Mass Transport in Porous Solids Descibed by Partial Differentntly, for parameter estimation. Experimental data obtained using a suitable set-up were analysed for this purpose. The system of non—linear partial differential equations is first discretized in space and the resulting system of differential—algebraic equations (DAEs) is solved together with the derived system of DAEs for sensitivity functions.