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Thermodynamics of alkali metal ion uptake from aqueous solution in MOF-808

Year: 2025
Type: article
Abstract: Molecular mechanisms governing alkali metal ion uptake from aqueous solution in MOF-808 are studied via free-energy calculations and enhanced sampling simulations, revealing the subtle interplay between hydration structure and confinement effects.
DOI: 10.1039/d5sc01596k
Authors: Yuanhui Pan, Suman Saha, Matthew Burigana, Vivek Singh, Omar M. Yaghi, Francesco Paesani
Language: English
Field: Chemistry
Open Access status: diamond
Funders: National Science Foundation, U.S. Department of Energy, San Diego Supercomputer Center, National Energy Research Scientific Computing Center, Office of Science, University of California, San Diego, Office of Advanced Cyberinfrastructure, Division of Chemistry, Basic Energy Sciences
Awards: G1176431846, G122673668, G1286236842, G1361493130, G1453181110, G1555197637, G1677143136, G1787346651, G1863003419, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G3083819904, G338811424, G3562386289, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, G419881185, G42916606, G4501827968, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), G498139845, G5076365615, Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5094606986, G5367127336, G5464919783, G5532386216, G7916508619, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI, G8994211811, G969889393
OpenAlex ID: W4410958490
FWCI: 1.71
Cites: 74
Cited by: 8
Related to: 10