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Computational modeling of metal-organic frameworks

  • Author(s): Sung, Jeffrey Chuen-Fai;
  • Sung, Jeffrey Chuen-Fai
  • et al.

In this work, the metal-organic frameworks MIL-53(Cr), DMOF-2,3-NH₂Cl, DMOF-2,5-NH₂Cl, and HKUST-1 were modeled using molecular mechanics and electronic structure. The effect of electronic polarization on the adsorption of water in MIL-53(Cr) was studied using molecular dynamics simulations of water-loaded MIL-53 systems with both polarizable and non-polarizable force fields. Molecular dynamics simulations of the full systems and DFT calculations on representative framework clusters were utilized to study the difference in nitrogen adsorption between DMOF-2,3-NH₂Cl and DMOF-2,5-NH₂Cl. Finally, the control of proton conduction in HKUST-1 by complexation of molecules to the Cu open metal site was investigated using the MS-EVB methodology

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