Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

Publication Type

Journal Article

Date Published

07/2020

Abstract

Thermal storage and transfer fluids have important applications in industrial, transportation, and domestic settings. Current thermal fluids have relatively low specific heats, often significantly below that of water. However, by introducing a thermochemical reaction to a base fluid, it is possible to enhance the fluid's thermal properties. In this work, density functional theory (DFT) is used to screen Diels–Alder reactions for use in aqueous thermal fluids. From an initial set of 52 reactions, four are identified with moderate aqueous solubility and predicted turning temperature near the liquid region of water. These reactions are selectively modified through 60 total functional group substitutions to produce novel reactions with improved solubility and thermal properties. Among the reactions generated by functional group substitution, seven have promising predicted thermal properties, significantly improving specific heat (by as much as 30.5%) and energy storage density (by as much as 4.9%) compared to pure water.

Journal

Journal of Computational Chemistry

Volume

41

Year of Publication

2020

Short Title

J Comput Chem

Refereed Designation

Refereed

Pagination

2137 - 2150

Issue

24

ISSN

0192-8651
Research Areas