An investigation into application of the Green-Kubo method in molecular simulation to help understand the mechanisms of thermal conductivity of alcohols.

Abstract

In this manuscript we investigate how the Green-Kubo relations can be applied to understanding the mechanisms of thermal transport in alcohols. We demonstrate how the significant increase in thermal conductivity of ethylene glycol relative to propanol arises through a proportional increase in both internal and external conduction by the glycol molecule. We further demonstrate how, rather than increasing conduction purely through hydrogen bonding, the extra hydroxyl group on glycol increases thermal conductivity through a more nuanced interaction involving the carbon-backbone as well. This research contributes to understanding of the mechanisms of thermal conductivity in alcohols, and aims to further progress realisation of molecular-level control of thermophysical properties of liquids.