Phase behavior of ionic microgels.
We employ effective interaction potentials between spherical polyelectrolyte microgels in order to investigate theoretically the structure, thermodynamics, and phase behavior of ionic microgel solutions. Combining a genetic algorithm with accurate free energy calculations we are able to perform an unrestricted search of candidate crystal structures. Hexagonal, body-centered orthogonal, and trigonal crystals are found to be stable at high concentrations and charges of the microgels, accompanied by reentrant melting behavior and fluid-fcc-bcc transitions below the overlap concentration.
Gottwald
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Center for Computational Materials Science and Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptsrasse 8-10, A-1040 Vienna, Austria.
Likos
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Kahl
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Löwen
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