Metal organic frameworks (MOFs) with repeating metal-oxide nodes, interconnected with organic linkers, have recently found many promising applications in next generation materials for sorption, separation and catalysis.1 Having similar topologies to zeolites, zeolitic imidazolate frameworks (ZIFs) are permanently porous extended materials built by forming strong bonds between tetrahedral Zn2+ and/or Co2+ ions and imidazolate linkers. Owing to their exceptional thermal, chemical and mechanical stabilities, compared to their MOF ancestors, ZIFs have found many industrial and environmental applications.2 The large tunability of ZIFs with different pore dimensions allows them to act as selective membranes for water harvesting in dry environments as well as purifying water from different organic/inorganic toxic industrial chemical micropollutants (TICMPs) commonly present in waste water, thereby opening new horizons for generating sustainable clean water resources.3 Furthermore, b-cyclodextrin oligomers and other porous organic cages are recently shown to be excellent sorbents for separation of organic pollutants from water. While several exciting experimental studies have highlighted the promising potential of porous materials in water remediation, a full atomistic level understanding of the underlying interatomic interactions between water and the framework as well as different TICMPs’ capture/separation mechanisms is still missing. Here, we have developed and applied accurate but efficient ab initio parametrized force fields (AIFFs) to study structure, dynamical and linear/non-linear spectroscopic properties of pure water as well as different water solvated TICMPs confined in nanopores of different ZIFs and porous cages. Results obtained from this study are useful in inverse design of more effective and robust porous materials and organic cages with applications in water harvesting and water remediation.

Structural, dynamical and linear/non-linear spectroscopic properties of water confined in nanopores of zeolitic imidazolate frameworks for applications in water harvesting and remediation

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.