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 topic technological know-how is these days an acronym for an more and more very important category of fabrics, which levels from polymers, liquid crystals, colloids as much as complicated macromolecular assemblies, protecting sizes from the nanoscale up the microscale. machine simulations have confirmed as an necessary, if no longer the main strong, device to appreciate houses of those fabrics and hyperlink theoretical versions to experiments. during this first quantity of a small sequence well-known leaders of the sphere evaluation complicated themes and supply serious perception into the state of the art tools and clinical questions of this full of life area of sentimental condensed subject research.

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**Additional info for Advanced Computer Simulation: Approaches for Soft Matter Sciences I**

**Example text**

V NV In order to calculate the properties of a spherical bubble, we consider a spherical shell of size R − D ≤ |r| ≤ R + D. The width D is chosen large enough for the QP = 3 We do not solve the whole set of equations for different values of R but rather add one 0 equation to the set of 2M + 1. 30 Kurt Binder et al. profiles to reach their limiting values at the boundaries. Following Matsen [161], we expand all spatial dependencies normal to the interface in a cos–series with M terms. M φ Pi fi (r ) with For example, the monomer density takes the form φ P (r ) = i=1 f i (r ) = Ni cos (i − 1)π(r − R + D) , 2D (65) √ and normalization factors N1 = 1 and Ni = 2 for i ≥ 2.

For small negative values χ, ˜ we always find phase diagrams of type I. , the critical line which emerges from the critical point of the pure polymer P rapidly moves to higher pressure upon decreasing temperature and does not reach the critical point of the solvent S. At intermediate (negative) values of χ˜ the critical line develops an s– shape. 789 corresponds to a phase diagram of type III, but a minuscule increase would change the type of phase diagram, and we choose this value for the following calculations.

As illustrated by the qualitatively different types of phase diagrams in the classification of Van Konynenburg and Scott [24] the thermodynamic properties of polymer + solvent mixtures exhibit a great deal of variability. 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]).