Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: Crystallization, Nucleation and Self Assembly I
CPP 14.8: Vortrag
Dienstag, 12. März 2013, 11:30–11:45, H39
Melting Temperature and Crystal Growth Rate in Liquid Mixtures — •Konstantin Koschke1, Davide Donadio1, Hans Jörg Limbach2, and Kurt Kremer1 — 1MPI Polymer Research, Mainz, Germany — 2Nestlé Research Center, Lausanne, Switzerland
Crystallization of liquids is of uttermost interest for many disciplines, including materials, atmospheric and food science. The introduction of additives in solution allows the control of the key thermodynamics and kinetics parameters of crystallization, namely the transition temperature and the growth rate. Here we investigate the basic principles of crystallization of solutions by computing the melting temperature and simulating crystal growth of Lennard-Jones binary mixtures, by equilibrium and non-equilibrium molecular dynamics (EMD - NEMD) simulations. Both melting temperatures and growth rates are computed exploiting the two-phase method at equilibrium and non-equilibrium conditions, respectively. The effect of hydrophobic and hydrophilic solutes at low concentrations (< 3%) is analyzed, scanning systematically size and concentration. Our MD simulations allow us to connect macroscopic thermodynamic and kinetic observables, such as phase coexistence temperature and crystal growth rate, to the microscopic structure of the solutions and to microscopic processes occurring during crystal growth.