Download Advanced Computer Simulation Approaches for Soft Matter by Christian Holm, Kurt Kremer, S. Auer, K. Binder, J.G. Curro, PDF

By Christian Holm, Kurt Kremer, S. Auer, K. Binder, J.G. Curro, D. Frenkel, G.S. Grest, D.R. Heine, P.H. Hünenberger, L.G. MacDowell, M. Müller, P. Virnau

Soft subject technology is these days an acronym for an more and more very important

class of fabrics, which levels from polymers, liquid crystals,

colloids as much as advanced macromolecular assemblies, overlaying sizes from

the nanoscale up the microscale. machine simulations have confirmed as an

indispensable, if no longer the main robust, instrument to appreciate houses

of those fabrics and hyperlink theoretical versions to experiments. during this

first quantity of a small sequence famous leaders of the sphere evaluation

advanced issues and supply serious perception into the cutting-edge

methods and clinical questions of this energetic area of soppy

condensed subject research.

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Extra resources for Advanced Computer Simulation Approaches for Soft Matter Sciences I

Sample text

They used the distinct element method (DEM) developed by Cundall and Strack (1979) in which the inter-particle contact forces are calculated on the basis of simple mechanical models such as springs, dashpots and friction sliders. Lagrangian-Eulierian modelling of fluidized beds (Thornton and Kafui 2004) employs a DEM-based direct numerical integration of the individual particle trajectories which is then coupled to a continuum integration of the Navier-Stokes equations of fluid motion through an interphase interaction term.

The authors examined the effect of an ethylene partial-pressure controller and showed that higher partial-pressure set points led to runaway towards a higher-temperature steady state. Further, feed-back temperature control was always essential to maintain steady-state operation. (ii) Fernandez and Lona (2001) developed a complex model of a polyethylene reactor based on a three-phase description of the system: gaseous bubble phase, gaseous emulsion phase and solids polymer particle phase. They assumed the bubble-phase and emulsion-phase gases to be in plug flow upward and the emulsion-phase solids to be in plug flow downward.

The reactor performance is discussed further below. 5 DuPont Circulating Fluidized-Bed Process The underlying principle of this process was to separate into two reactors the n-butane oxidation step and the reoxidation step of the reduced catalyst, analogous to the cracking-regeneration stages of the FCC process. The VPO catalyst thus acts as an oxygen carrier for the conversion. The process was developed by DuPont over a period of some 20 years from laboratory-scale riser reactors through a pilot plant to a full-scale commercial plant situated at Asturias in northern Spain.

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