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 109.47º 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.

最近，我们对一系列典型的MOF材料中点电荷对二氧化碳和水的吸附作用的影响进行了详细而系统的分子模拟研究[1]。不幸的是，此后，我们在一个与吸水等温线模拟有关的输入文件中发现了一个错误-确切地说，水分子的结构被建模为线性，而不是遵循SPC / E模型的109.47º正确的HOH角[ 2]。正如我们后来发现的那样，尽管使用不同电荷集获得的等温线之间的相对差异在质量上是相同的，但这导致对我们原始论文中报道的所有水等温线中吸附量的明显低估。我们已经重复了所有的水吸附模拟，并以图形格式在此处报告新结果。