Liquefied natural gas (LNG) gasification coupled with adsorbed natural gas (ANG) charging (LNG–ANG coupling) is an emerging strategy for efficient delivery of natural gas. However, the potential of LNG–ANG to attain the advanced research projects agency-energy (ARPA-E) target for onboard methane storage has not been fully investigated. In this work, large-scale computational screening is performed for 5446 metal–organic frameworks (MOFs), and over 193 MOFs whose methane working capacities exceed the target (315 cm3(STP) cm−3) are identified. Furthermore, structure–performance relationships are realized under the LNG–ANG condition using a machine learning method. Additional molecular dynamics simulations are conducted to investigate the effects of the structural changes during temperature and pressure swings, further narrowing down the materials, and two synthetic targets are identified. The synthesized DUT-23(Cu) and DUT-23(Co) show higher working capacities (≈373 cm3(STP) cm−3) than that of any other porous material under ANG or LNG–ANG conditions, and excellent stability during cyclic LNG–ANG operation.
|Publication status||Published - 2022 Jul 25|
Bibliographical noteFunding Information:
S.‐Y.K. and S.H. contributed equally to this work. This work was jointly supported by the National Research Foundation of Korea under grants (NRF‐2020R1C1C1010373, 2021M3I3A1084664, NRF‐2022R1A2B5B02002577, NRF‐2019M3E6A1103980, NRF‐2020R1A5A1019131, and NRF‐2020K1A4A7A02095371). This work was also supported by the National Supercomputing Center with supercomputing resources, including technical support (KSC‐2021‐CRE‐0066 and KSC‐2019‐CRE‐0224).
© 2022 The Authors. Advanced Science published by Wiley-VCH GmbH.
All Science Journal Classification (ASJC) codes
- Medicine (miscellaneous)
- Chemical Engineering(all)
- Materials Science(all)
- Biochemistry, Genetics and Molecular Biology (miscellaneous)
- Physics and Astronomy(all)