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Published on: May 20, 2014
Computer simulations and mode-coupling theory of glass-forming confined hard-sphere fluids
Gerhard Jung1,2, Thomas Franosch1
1Institut für Theoretische Physik, Universität Innsbruck, Technikerstraße 21A, A-6020 Innsbruck, Austria.
Abstract:
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated using the full system of matrix-valued integro-differential equations. We investigate several dynamical properties of supercooled liquids including scattering functions, frequency-dependent susceptibilities, and mean-square displacements. Close to the glass transition, we find quantitative agreement between the coherent scattering function predicted from theory and that evaluated from simulations, which enables us to make quantitative statements on caging and relaxation dynamics of the confined hard-sphere fluid.
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To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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