Analysis of force fields and BET theory for polymers of intrinsic microporosity

KE Hart and LJ Abbott and CM Colina, MOLECULAR SIMULATION, 39, 397-404 (2013).

DOI: 10.1080/08927022.2012.733945

A detailed force field analysis for polymers of intrinsic microporosity (PIMs) was carried out in this study. The generalised amber force field (GAFF) with united atom transferable potential for phase equilibria (TraPPE-UA), and the atomistic polymer consistent force field were evaluated. Analysis carried out with PIM-1 showed that the use of GAFF for bonded interactions and TraPPE-UA for non-bonded interactions yielded a simulated sample that compared best with available experimental data (wide-angle X-ray scattering and nitrogen adsorption at 77K). In addition, BrunauerEmmettTeller surface areas, calculated from simulated nitrogen isotherms as pseudo-experimental data, showed that this common method failed to measure the geometric surface area of this type of material. These findings are expected to facilitate the predictive screening of different PIM functionalities.

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