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 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 complicated macromolecular assemblies, overlaying sizes from the nanoscale up the microscale. computing device simulations have confirmed as an essential, if no longer the main strong, 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 subject matters and supply serious perception into the state of the art tools and medical questions of this full of life area of sentimental condensed topic research.

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

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Note that the third order virial expansion fixes the ratio between the critical pressure and the ideal gas value to pcrit/k B T φcrit = 1/3N. , the critical pressure is overestimated by 39% for the polymer. As we shall see in Sect. 4, this is a quite generic feature of a mean-field equation of state. To reduce the number of variables further we assume that the third order coefficients obey a simple mixing rule: w S S P = (w2S S S w P P P )1/3 and w S P P = (w S S S w2P P P )1/3 . (81) Fig. 7.

A solvent molecule, CO2 , is represented by a single particle. Solvent particles interact via a truncated Lennard—Jones potential VLJ (r ) = 4 0 SS σ S S 12 r − σS S 6 r + 127 16384 for r <2· for r ≥2· √ 6 √ 6 2σ S S 2σ S S , (46) where r denotes the distance between the particles. Obviously, this is a crude representation, which ignores all internal degrees of freedom of CO2 . Additionally, the completely spherical interaction potential not even faithfully describes intermolecular interactions, because CO2 molecules have a quadrupole moment.

The interfacial excess increases logarithmically as the triple pressure is approached. This logarithmic increase of the wetting layer of liquid solvent is a consequence of the short–ranged interactions in our model [174]. , intermolecular potentials that exhibit a power law tail proportional to r −6 at large distances, one expects an increase of the interfacial excess as t −1/3 when the distance t to the triple point goes to zero. Note also that throughout our mean-field calculations of interface profiles we disregard capillary wave broadening (cf.

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