We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks anticipated to have low flexibility. Using HKUST-1, a material generally regarded as rigid, we compared carefully collected experimental noble gas adsorption isotherms and GCMC simulations carried out with 12 experimentally determined evacuated and gas loaded crystal structures to illustrate the under-appreciated and often overlooked detail in the community: even small differences in crystallographic descriptions of a framework can lead to appreciable changes in predicted isotherms. We also performed molecular dynamics simulations of HKUST-1 at two temperatures and various loadings of noble gas to further illustrate how the framework changes during adsorption.

Importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

251st National Meeting (2016)

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