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Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory
Author(s) -
SpotteSmith Evan Walter Clark,
Yu Peiyuan,
Blau Samuel M.,
Prasher Ravi S.,
Jain Anubhav
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26378
Subject(s) - density functional theory , aqueous solution , chemistry , thermodynamics , thermal energy storage , solubility , thermal fluids , heat transfer , heat transfer fluid , thermal , organic chemistry , computational chemistry , heat transfer coefficient , physics
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.