Calculations of the thermodynamical properties of a supercooled liquid confined in a matrix are performed with an inherent structure analysis. The liquid entropy is computed by means of a thermodynamical integration procedure. The contributions to the free energy of the liquid can be decoupled also in confinement in the configurational and the vibrational parts. We show that the vibrational entropy can be calculated in the harmonic approximation as in the bulk case. The Kauzmann temperature of the confined system is estimated from the behavior of the configurational entropy.
Attili, A., Gallo, P., Rovere, M. (2005). Inherent Structures and Kauzman Temperature of confined liquids. PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS, 71, 031204-1-031294-5 [10.1103/PhysRevE.71.031204].
Inherent Structures and Kauzman Temperature of confined liquids
ROVERE, Mauro
2005-01-01
Abstract
Calculations of the thermodynamical properties of a supercooled liquid confined in a matrix are performed with an inherent structure analysis. The liquid entropy is computed by means of a thermodynamical integration procedure. The contributions to the free energy of the liquid can be decoupled also in confinement in the configurational and the vibrational parts. We show that the vibrational entropy can be calculated in the harmonic approximation as in the bulk case. The Kauzmann temperature of the confined system is estimated from the behavior of the configurational entropy.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
