Liu, Xiu Ying Pai, Sung Jin Han, Sang Soo 2024-01-20T01:34:19Z 2024-01-20T01:34:19Z 2021-09-01 2017-04-06 1932-7447 https://pubs.kist.re.kr/handle/201004/122853 Molecular dynamics (MD) simulations using the reactive force field (ReaxFF) have been performed to elucidate the underlying water-induced disruption mechanism of several prototypical interpenetrated MOFs (IRMOF-9, IRMOF-13, and SUMOF4). Through the comparison to the corresponding noninterpenetrated MOFs (IRMOF-10 and IRMOF-14), for both the interpenetrated and noninterpenetrated MOFs, structural collapse was always accompanied by the dissociation of the water molecules, with the produced OH- and H+ forming chemical bonds with the Zn2+ ion and O atom of the ligand, respectively. However, the water stability of the interpenetrated MOFs is less than that of the corresponding noninterpenetrated structures. The reasons for the differences between the MOFs in the resistance to water attack are clarified. The water resistance of the noninterpenetrated MOFs is mainly attributed to the strength of the Zn-O-ligand, but, the hydrogen bond has little effect. However, a trade-off between the strength of the Zn-O-ligand bond and the hydrogen bond determines the water stability of the interpenetrated MOFs. We expect that our understanding of the water-disruption mechanisms of MOFs will provide helpful guidance for the design of MOFs with a high water-resistance. Additionally, this work shows that ReaxFF simulations could be a useful technique for predicting the hydrothermal stability of MOFs. English American Chemical Society REACTIVE FORCE-FIELD CARBON-DIOXIDE CAPTURE HYDROGEN STORAGE ADSORPTION MECHANISM LIGANDS NI ReaxFF Molecular Dynamics Simulations of Water Stability of Interpenetrated Metal-Organic Frameworks Article 10.1021/acs.jpcc.7b00676 1 The Journal of Physical Chemistry C, v.121, no.13, pp.7312 - 7318 The Journal of Physical Chemistry C 121 13 7312 7318 scie scopus 000398881800028 2-s2.0-85019680949 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article REACTIVE FORCE-FIELD CARBON-DIOXIDE CAPTURE HYDROGEN STORAGE ADSORPTION MECHANISM LIGANDS NI ReaxFF Reactive force field Molecular dynamics simulation Water stability Metal-organic framework