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

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 vital type 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 integral, if now not the main strong, instrument to appreciate homes of those fabrics and hyperlink theoretical types to experiments. during this first quantity of a small sequence well-known leaders of the sphere evaluation complicated themes and supply severe perception into the state of the art tools and clinical questions of this vigorous area of sentimental condensed subject research.

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Nucleation may occur at the wall of the container or the surface of an impurity (heterogeneous nucleation). 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.

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. For the size parameter, we use a simple mixing rule 24 Kurt Binder et al. σS P = σS S + σ P P 2 (48) while we take SP =ξ √ SS P P (49) for the interactions between unlike segments. For ξ = 1 we recover the LorentzBerthelot mixing rule. In order to reproduce the experimental observations, however, we have to depart from the Lorentz-Berthelot mixing rule.

This condition is equivalent to ˜ 0) dφ P dG(R = −4π R02 ψ dR0 dr ! =0 ! , whether the excess of the stable phase (integral criterion) or the density at a certain radius (crossing criterion) is fixed). This is no longer valid for sub-critical or supercritical bubbles (ψ = 0), where the profiles as well as the free energy depends on how one prevents the bubble to shrink or grow. This limits the application of the constraint grandcanonical ensemble to near-critical bubbles. To calculate the segment densities it is useful to introduce the end segment distribution t q P (r, t) = D[r]δ(r − r(t)) exp − 0 3 2b2 t ds s=0 dr ds 2 − t ds w P (r(s)) .

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