Abstract:To rank the performance of materials for a given carbon capture process, we rely on pure component isotherms from which we predict the mixture isotherms. For screening a large number of materials we also increasingly rely on isotherms predicted from molecular simulations. In particular, for such screening studies, it is important that the procedures to generate the data are accurate, reliable, and robust. In this work, we develop an efficient and automated workflow for a meticulous sampling of pure component i… Show more
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