Zhenyu Du
A high-throughput computational screening of potential adsorbents for a thermal compression CO2 Brayton cycle
Du, Zhenyu; Deng, Shuai; Zhao, Li; Ma, Zhiwei; Bao, Huashan; Zhao, Jie
Authors
Shuai Deng
Li Zhao
Dr Zhiwei Ma zhiwei.ma@durham.ac.uk
Associate Professor
Dr Huashan Bao huashan.bao@durham.ac.uk
Associate Professor
Jie Zhao
Abstract
By employing heat rather than mechanical work to compress the working fluid, the thermal compression CO2 Brayton cycle (TC-CBC) has been considered as a promising pathway to the efficient utilization of low-grade thermal energy. However, finding reasonable adsorbents to efficiently realize the thermal compression process via the CO2 adsorption–desorption loop has become a significant challenge to the development of such an innovative system. To solve the dilemma, high-throughput computational screening based on grand canonical Monte Carlo (GCMC) simulations and machine learning (ML) have been conducted to identify promising adsorbents from 1625 metal–organic frameworks (MOFs) for the TC-CBC. Results demonstrate that the thermodynamic efficiency and output per unit mass adsorbent of the system with a low-temperature heat source at 393 K can reach up to 9.34% and 21.84 kJ kg−1, respectively. MOFs with large surface area, pore volume, porosity, and moderate pore size have exhibited high thermodynamic performances. In addition to the low-temperature heat source, a high-temperature heat source is also considered in the analysis. The elevation of the thermodynamic performance is observed to be dependent on the structural properties of MOFs. With a random forest algorithm, a rapid and accurate prediction of thermodynamic performances for the innovative cycle is achieved.
Citation
Du, Z., Deng, S., Zhao, L., Ma, Z., Bao, H., & Zhao, J. (2021). A high-throughput computational screening of potential adsorbents for a thermal compression CO2 Brayton cycle. Sustainable Energy & Fuels, 2021(5), 1415-1428. https://doi.org/10.1039/d0se01538e
Journal Article Type | Article |
---|---|
Acceptance Date | Jan 27, 2021 |
Online Publication Date | Jan 27, 2021 |
Publication Date | Mar 7, 2021 |
Deposit Date | Feb 10, 2021 |
Journal | Sustainable Energy and Fuels |
Electronic ISSN | 2398-4902 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
Volume | 2021 |
Issue | 5 |
Pages | 1415-1428 |
DOI | https://doi.org/10.1039/d0se01538e |
Public URL | https://durham-repository.worktribe.com/output/1252545 |
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