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 vital classification of fabrics, which levels from polymers, liquid crystals, colloids as much as advanced macromolecular assemblies, masking sizes from the nanoscale up the microscale. machine simulations have confirmed as an vital, if no longer the main robust, software to appreciate homes of those fabrics and hyperlink theoretical versions to experiments. during this first quantity of a small sequence famous leaders of the sector evaluate complex issues and supply serious perception into the state of the art equipment and clinical questions of this energetic area of sentimental condensed topic research.
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Extra info for Advanced Computer Simulation: Approaches for Soft Matter Sciences I
Upon increasing pressure further, the interfacial tension decreases, passes through a minimum, and then increases again at high pressure as the miscibility gap becomes wider again (not shown in the figure). Comparing our results to experimental data (cf. 5. Unfortunately, MC simulations cannot access this part of the parameter space, but the simulation data shown in Fig. 5 for the pure polymer can be extrapolated towards lower temperatures and match the experimental data at around T = 450 K. Therefore we conclude that these deviations of the SCF calculations are 40 Kurt Binder et al.
In the same spirit of a rough but effective description, we represent a hexadecane molecule by a chain of N P = 5 segments. Again, segments interact via a truncated 23 Polymer + Solvent Systems Lennard-Jones potential that is characterized by an energy parameter P P and segment size σ P P . 5σ P P . No bond angle or torsional potentials are included in our model, and we do not attempt to match experimental data for the radius of gyration of hexadecane. 22σ P P . In any case, these values would rather sensitively depend on the thermodynamic state [112, 150, 151].
In the simplest case of heterogeneous nucleation at a planar surface, the barrier is reduced by a factor of G hetero (2 + cos Θ)(1 − cos Θ)2 , = G 4 (89) where Θ denotes the contact angle between the liquid-vapor interface and the surface. If the nucleation barrier is on the order of 1k B T or smaller, “spinodal nucleation” occurs. In this case, the concept of a single bubble being a well-defined transition state breaks down. Since the free energy of the bubble is on the order of thermal fluctuations we expect many bubbles to form simultaneously in the system, and the situation is qualitatively similar to the behavior across the spinodal.