Chimie ParisTech, CNRS and Université Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75005 Paris, France.
Phys Chem Chem Phys. 2010 Jul 28;12(28):8123-9. doi: 10.1039/b925074c. Epub 2010 Jun 7.
We report an investigation of water adsorption in the hydrophobic metal-organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns out to be a continuous transition, though the experimental isotherm is quite steep. Moreover, we study the influence of functionalisation of the MOF organic linkers on the hydrophobicity of the material and the nature of the adsorption transition, and explain it in terms of the liquid-vapour phase diagram of water in this family of materials.
我们通过分子模拟研究了疏水性金属有机骨架 Al(OH)(1,4-萘二甲酸)中的水吸附。我们展示了简单的分子模型如何使我们能够重现实验等温线，以及巨正则蒙特卡罗模拟如何帮助阐明吸附转变的热力学性质问题，结果表明尽管实验等温线相当陡峭，但吸附转变是一个连续转变。此外，我们研究了 MOF 有机连接体官能化对材料疏水性和吸附转变性质的影响，并根据该材料系列中水的液-气相图对此进行了解释。
