Heat Transport in Molecules and Reaction Kinetics: The Role of Quantum Energy Flow and Localization
Abstract
The aim of this article is twofold. We first review our current picture, Local Random Matrix Theory (LRMT), of quantum energy flow and localization in moderate-sized molecules, molecules with a few dozen modes of vibration, and their influence on chemical reaction kinetics, particularly kinetics of conformational isomerization. We apply LRMT to the calculation of the rate of cyclohexane ring inversion, and compare with experiment and isomerization rates of other similar-sized organic molecules. Our second aim explores the nature of thermal transport in macromolecules, such as proteins, and clusters of molecules. We compute thermal transport coefficients for a cluster of about 1000 water molecules and for the protein myoglobin. Calculation of thermal transport in proteins must address both the anomalous subdiffusion of vibrational energy in proteins and the presence of numerous thermally accessible localized vibrational modes from which energy is transported by anharmonic decay. A new theory for the calculation of thermal transport coefficients in proteins is presented, which is based on and develops further the theory of thermal conduction in fractal objects.
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