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15.

Density functional theory for structure and freezing of star polymer solutions B. Groh and M. Schmidt, J. Chem. Phys. 114, 5450 (2001). Locate in [bare] [illustrated] list. Get [full paper] as pdf. Abstract. We use the soft fundamental measure theory SFMT to investigate a system of classical particles interacting with the pair potential of star polymers in solution. To that end we calculate liquid and solid structural properties, as well as freezing, solid-to-solid, and remelting phase transitions. Even subtle physical effects, like deviations from Gaussian crystal peaks and an anomalous peak broadening upon increasing density as well as a reasonable vacancy concentration are captured correctly. Good overall quantitative agreement with simulation data is found, however, with a tendency to overestimate the structural correlations. Furthermore, we demonstrate that all recent developments of its hard core counterpart can be incorporated systematically into SFMT. [figures] Read the [full paper] as pdf.

DFT for soft potentials

Based on the hard sphere case [5] [6], a density functional theory (DFT) for soft (i.e. continuously varying as a function of interparticle distance) potentials was obtained by considering dimensional crossover [8], and subsequently extended to mixtures [10]. Applications concern the liquid structure of model fluids [13], and structure and freezing of star polymer solutions [15] (see also [16].)

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