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

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

TitleAqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory
Publication TypeJournal Article
Year of Publication2020
AuthorsEvan WalterCla Spotte‐Smith, Peiyuan Yu, Samuel M Blau, Ravi S Prasher, Anubhav Jain
JournalJournal of Computational Chemistry
Volume41
Issue24
Pagination2137 - 2150
Date Published07/2020
ISSN0192-8651
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.

DOI10.1002/jcc.26378
Short TitleJ Comput Chem
Refereed DesignationRefereed