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.
Adv Sci (Weinh)
; 9(21): e2201559, 2022 07.
Article
en En
| MEDLINE
| ID: mdl-35524582
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 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.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Gas Natural
/
Estructuras Metalorgánicas
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
Adv Sci (Weinh)
Año:
2022
Tipo del documento:
Article
País de afiliación:
Corea del Sur