Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG-ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation.

ABSTRACT: 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 chan

SUBMITTER: Kim SY 

PROVIDER: S-EPMC9313482 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature