Quantitative link between single-particle dynamics and static structure of supercooled liquids.
We present evidence via molecular simulation that the supercooled fluid states of SPC/E water as well as the "repulsive" and "attractive" supercooled fluid states of a recently introduced model for colloids with short-ranged attractions are characterized by the same functional relationship between self-diffusivity and the pair correlation function. We discuss how this simple relationship connects to an earlier finding that the temperature dependency of a supercooled fluid's single-particle dynamics tracks that of its excess entropy (relative to ideal gas). The generality of this observed structure-property relationship is supported by its ability to successfully describe the nontrivial behaviors of these very different types of model systems.
Mittal
Jeetain
J
Department of Chemical Engineering, The University of Texas at Austin, Austin, TX, USA.
Errington
Jeffrey R
JR
Truskett
Thomas M
TM
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D003201:Computers; D004058:Diffusion; D008968:Molecular Conformation; D010825:Physics / Q000379:methods; D011108:Polymers / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics
D011108:Polymers; D012997:Solvents