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. Here, 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.
Spotte‐Smith, Evan Clark, et al. "Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory." Journal of Computational Chemistry, vol. 41, no. 24, Jul. 2020. https://doi.org/10.1002/jcc.26378
Spotte‐Smith, Evan Clark, Yu, Peiyuan, Blau, Samuel M., Prasher, Ravi S., & Jain, Anubhav (2020). Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory. Journal of Computational Chemistry, 41(24). https://doi.org/10.1002/jcc.26378
Spotte‐Smith, Evan Clark, Yu, Peiyuan, Blau, Samuel M., et al., "Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory," Journal of Computational Chemistry 41, no. 24 (2020), https://doi.org/10.1002/jcc.26378
@article{osti_1769318,
author = {Spotte‐Smith, Evan Clark and Yu, Peiyuan and Blau, Samuel M. and Prasher, Ravi S. and Jain, Anubhav},
title = {Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory},
annote = {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. Here, 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.},
doi = {10.1002/jcc.26378},
url = {https://www.osti.gov/biblio/1769318},
journal = {Journal of Computational Chemistry},
issn = {ISSN 0192-8651},
number = {24},
volume = {41},
place = {United States},
publisher = {Wiley},
year = {2020},
month = {07}}
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS); USDOE Laboratory Directed Research and Development (LDRD) Program
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1769318
Alternate ID(s):
OSTI ID: 1638286
Journal Information:
Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 24 Vol. 41; ISSN 0192-8651
Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 154, Issue 882, p. 414-429https://doi.org/10.1098/rspa.1936.0060