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

ISBN-10: 3540220585

ISBN-13: 9783540220589

Soft subject technological know-how is these days an acronym for an more and more vital classification of fabrics, which levels from polymers, liquid crystals, colloids as much as advanced macromolecular assemblies, protecting sizes from the nanoscale up the microscale. desktop simulations have confirmed as an necessary, if now not the main robust, software to appreciate houses of those fabrics and hyperlink theoretical types to experiments. during this first quantity of a small sequence famous leaders of the sector evaluation complicated themes and supply severe perception into the cutting-edge tools and clinical questions of this full of life area of soppy condensed subject research.

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Extra info for Advanced Computer Simulation: Approaches for Soft Matter Sciences I

Example text

Rather than exploring the complete parameter space of polymer + solvent mixtures, we shall focus on phase diagrams of type III and often refer to a specific, experimentally accessible model system: a mixture of hexadecane C16 H34 and carbon dioxide CO2 . , foaming [8, 9, 10, 11]). In this region of parameter space, the solubility can be adjusted over a wide range by varying the pressure. , three phase coexistence) which cannot be explained by the Flory-Huggins theory. , simple monomer structure, no branching) and there are no strong specific interactions.

At high temperatures, this phase coexistence ends in a critical point. At low temperatures, we encounter a triple point, where a polymer–rich phase coexists with an almost pure solvent–vapor and Polymer + Solvent Systems 37 Fig. 8. (a) Phase diagram as a function of pressure p and molar fraction x for various temper- atures T as indicated in the key. Triple points are marked by horizontal lines and diamonds, critical points are marked by circles. 72 is below the critical temperature of the solvent.

72 is below the critical temperature of the solvent. 82 (thin lines). Binodals are represented as solid lines, spinodals are drawn with dashed lines. 75 is marked by a horizontal line and diamonds. Critical points are marked by circles. 18. 75. From [164] a solvent–rich liquid. Above the pressure ptriple of the triple point, the polymer–rich phase coexists with a solvent–rich liquid. 82 are shown in Fig. 8(b). 325, because the segregation between polymer–rich and solvent–rich liquid increases as we increase the pressure/density.

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Advanced Computer Simulation: Approaches for Soft Matter Sciences I 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


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