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Synthesis and Characterization of Functionalized Metal-organic Frameworks

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Published on: September 5, 2014

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds.

Sudi Jawahery¹, Nakul Rampal¹, Seyed Mohamad Moosavi²

¹Department of Chemical and Biomolecular Engineering , University of California , Berkeley , California 94720 , United States.

Journal of Chemical Theory and Computation

|May 15, 2019

Summary

New force fields for M-MOF-74 metal-organic frameworks (MOFs) enable accurate molecular simulations. These models reveal that larger linkers reduce framework rigidity and confirm adsorbate-induced channel deformation, not pressure-driven.

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Area of Science:

Materials Science
Computational Chemistry
Nanotechnology

Background:

Metal-organic frameworks (MOFs) are porous materials with tunable properties.
Accurate molecular simulations are crucial for understanding MOF behavior.
Existing simulation methods for MOFs often require complex parameterization.

Purpose of the Study:

To develop accurate and transferable force fields for M-MOF-74 and analogs.
To investigate the mechanical properties of the M-MOF-74 series.
To characterize adsorbate-induced framework deformation in Mg-MOF-74.

Main Methods:

Developed force fields using periodic density functional theory (DFT) calculations.
Employed cationic dummy models (CDMs) for simplified parameterization and improved accuracy.
Performed classical molecular simulations to analyze mechanical properties and free energy profiles.

Main Results:

Force fields accurately model M-MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and extended linker analogs.
Framework rigidity decreases with increasing linker size across the M-MOF-74 series.
Deformation of Mg-MOF-74 channels is confirmed to be adsorbate-induced, not solely pressure-driven.

Conclusions:

The developed force fields are transferable across MOF series with shared metal center topologies.
These force fields enable the study of complex MOF phenomena like defects and crystal growth.
The methodology provides a pathway for developing robust simulation tools for advanced MOF applications.