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 technological know-how is these days an acronym for an more and more very important classification of fabrics, which levels from polymers, liquid crystals, colloids as much as advanced macromolecular assemblies, masking sizes from the nanoscale up the microscale. computing device simulations have confirmed as an integral, if now not the main robust, software 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 assessment complicated issues and supply severe perception into the state of the art equipment and medical questions of this energetic area of sentimental condensed subject research.
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Extra resources for Advanced Computer Simulation: Approaches for Soft Matter Sciences I
Interfacial tension and profiles or nucleation barriers. We do not attempt to tune those parameters as to reproduce the temperature-dependent conformational statistics of hexadecane. The ratio of the critical temperatures and densities of the pure solvent and the polymer determines the second and third order coefficient of the polymer 1 wP P P = wS S S N φ Scrit φ Pcrit 2 and 1 − χ/2 ˜ −ζ = 1 − χ/2 ˜ +ζ wP P P Nw S S S T Pcrit TScrit . (80) Of course, being a mean-field √ theory, our SCF calculations reduce to the FloryHuggins prediction φ Pcrit ∼ 1/ N for the pure polymer.
The values from the simulations in reduced Lennard-Jones units and from the experiments are compiled in Table 1. 79 · 10−21 J. 726 . The comparison between the phase behavior (cf. Fig. 2) and the interface properties (cf. Fig. 5) of the pure components demonstrates that our crude coarse-grained model reproduces the properties of the pure components reasonably well, especially those of the polymer. It is therefore a good starting point for exploring the properties of polymer + solvent mixtures. To complete the definition of our coarse-grained model, we also use a truncated Lennard-Jones potential between segments of different species.
Side groups) which would be included into a chemically realistic modeling. In this important aspect, polymer + solvent mixtures differ qualitatively from binary polymer blends: In the latter class of systems, the Flory-Huggins parameter which parameterizes the segmental interactions is small (χ ∼ O(1/N)),2 the interface width is much larger than the statistical segment length, and a rather universal behavior is observed which depends on only two parameters – the segmental repulsion χ and the coil size Re .
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