Comparison of generic force fields for packing of concave molecules

Abstract

Organic molecules of intrinsic microporosity (OMIMs) are a new class of highly concave molecules, designed to pack inefficiently and create microporous materials. In this work, OMIM-1 was described with full atomistic models using Dreiding, optimised potentials for liquid simulations (OPLS) and Universal force fields to recognise the features enhanced by each force field and assess their ability in representing the structural properties of this new class of materials. In addition, argon adsorption isotherms were modelled to determine the features observed in the isotherm generated by each force field, for future comparison with experimental data.

Keywords:

• OMIMs
• concave molecules
• generic force fields
• WAXS, adsorption
• microporous materials

Additional information

Funding

The authors thank the Engineering and Physical Sciences Research Council for funding [grant number EP/G065144/1].