(594i) Understanding the Role of Charge Distribution and Pore Size for Water Vapor Adsorption in Idealized Nanoporous Materials
AIChE Annual Meeting
Thursday, November 11, 2021 - 1:45pm to 2:00pm
To do so, we designed idealized carbon-based cylinders (ICC) and performed Monte Carlo simulations to understand the role of electric potential and pore size in the water vapor adsorption. We found that the maximum water vapor uptake was independent of the charge distribution but was proportional to pore size. Our study also confirmed that charge arrangement on pore surface plays a significant role in influencing the hydrophilicity of ICCs. We observed that a surface was found to be more hydrophilic when charges are alternated (from positive and negative) along the circumference than when they were alternated along the length of the cylinder. Also, through wa-ter vapor adsorption density profiles, we found the water adsorption sites were also dependent on charge distribution even at the highest relative humidity. We also formed the electric potential maps for these ICCs and found a strong relationship between the electric potential inside a pore and the water vapor adsorption sites. We hypothesize that MOFs having similar electrostatic characteristics to the ICCs would also exhibit identical water vapor adsorption behavior and they can be potentially used for AWH technology and other water vapor separation processes. Further, novel MOFs may be designed by adding chemical moieties to existing MOFs to induce a desired water vapor adsorption and separation behavior as observed in the ICCs.
 Song Li, Yongchul G. Chung, and Randall Q. Snurr. âHigh-Throughput Screening of MetalâOrganic Frameworks for CO2 Capture in the Presence of Waterâ. In:Langmuir32.40 (2016). PMID: 27627635, pp. 10368â10376.doi: 10.1021/acs.langmuir.6b02803. eprint:https://doi.org/10.1021/acs.langmuir.6b02803.url:https://doi.org/10.1021....
 Stefan K. Henninger, Hesham A. Habib, and Christoph Janiak. âMOFs as Adsorbents for Low Temperature Heating and Cooling Applicationsâ. In: Journal of the American ChemicalSociety131.8 (2009). PMID: 19206233, pp. 2776â2777.doi:10.1021/ja808444z. eprint:https://doi.org/10.1021/ja808444z.url:https://doi.org/10.1021/ja808444z.
 Hyunho Kim et al. âWater harvesting from air with metal-organic frameworks powered by natural sunlightâ. In:Science356.6336 (2017), pp. 430â434.issn: 0036-8075.doi:10.1126/science.aam8743. eprint: https://science.sciencemag.org/content/356/6336/430.full.pdf.url:https:/....
 Xingyi Zhou et al. âAtmospheric Water Harvesting: A Review of Material and Structural De-signsâ. In: ACS Materials Letters2.7 (2020), pp. 671â684.doi:10.1021/acsmaterialslett.0c00130. eprint: https://doi.org/10.1021/acsmaterialslett.0c00130.url:https://doi.org/10.....
 AurÃ©lie U. Ortiz et al. âWhat makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorptionâ. In: Phys.Chem. Chem. Phys.16 (21 2014), pp. 9940â9949.doi:10.1039/C3CP54292K.url:http://dx.doi.org/10.1039/C3CP54292K.