Correction to: The effect of atomic point charges on adsorption isotherms of CO₂ and water in metal organic frameworks

Excerpt

Recently, we presented a detailed and systematic molecular simulation study of the effect of point charges on adsorption of carbon dioxide and water in a series of typical MOF materials [1]. Unfortunately, we have since detected a mistake in one of the input files pertaining to water adsorption isotherm simulations—concretely, the structure of the water molecule was modelled as linear instead of obeying the correct H-O-H angle of 109.47° for the SPC/E model [2]. As we later found out, this led to a significant underestimation of the amount adsorbed in all water isotherms reported in our original paper, although the relative differences between isotherms obtained using different charge sets are qualitatively the same. We have repeated all the water adsorption simulations, and report the new results here in graphical format. With the exception of a few minor statements, which we also correct below, the conclusions of the original work remain unchanged. The new set of atom and molecule files needed to run the GCMC simulations have been made openly available from the University of Strathclyde Knowledge Base at: https://​doi.​org/​10.​15129/​1ff38b00-b1ef-47a0-a354-82ee2167b772 …