Polarizable force field development for Monte Carlo simulations in porous materials

The physical adsorption of gas molecules in porous materials, e.g. Metal-Organic Frameworks (MOFs), can be utilized to separate gas mixtures. Especially, MOFs with open metal sites have potential for a variety of industrial processes, as the separation of olefins and paraffins, natural gas sweetening or carbon capture. The large gas uptakes of these materials are a result of particularly strong framework-adsorbent interactions. Quantum mechanical simulations show that some adsorbent molecules are polarized in the vicinity of the open metal sites. Changing the parameters of the interaction potential and the point charges indirectly consider these interactions. To overcome the limitations of this approach and to develop force fields with better physical justification and transferability we want to explicitly include the effect of polarization in Monte Carlo simulations.

Engineering Thermodynamics

Involved People:
Tim Becker
Thijs Vlugt

Facilities used:

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