TY - JOUR
T1 - A conformal solution theory for the energy landscape and glass transition of mixtures
AU - Scott Shell, M.
AU - Debenedetti, Pablo G.
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
We gratefully acknowledge the support of the Fannie and John Hertz Foundation and of the Dept. of Energy, Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Science (Grants DE-FG02-87ER13714 to PGD and DE-FG02-01ER15121 to AZP).
PY - 2006/3/15
Y1 - 2006/3/15
N2 - We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system's degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configurational entropy vanishes. The landscape mixing approach yields an expression for the composition dependence of the mixture's glass transition. A non-monotonic composition dependence is predicted by the theory for the glass transition of a binary Lennard-Jones mixture. The composition dependence of species diffusivities obtained by molecular dynamics simulation of this mixture is consistent with the theoretical prediction.
AB - We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system's degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configurational entropy vanishes. The landscape mixing approach yields an expression for the composition dependence of the mixture's glass transition. A non-monotonic composition dependence is predicted by the theory for the glass transition of a binary Lennard-Jones mixture. The composition dependence of species diffusivities obtained by molecular dynamics simulation of this mixture is consistent with the theoretical prediction.
KW - Conformal solution theory
KW - Energy landscapes
KW - Glass transition
KW - Molecular dynamics simulations
KW - Supercooled liquids
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U2 - 10.1016/j.fluid.2005.11.002
DO - 10.1016/j.fluid.2005.11.002
M3 - Article
AN - SCOPUS:33644667806
SN - 0378-3812
VL - 241
SP - 147
EP - 154
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - 1-2
ER -