We present a computational multiscale study of a metal–organic framework (MOF)/polymer composite combining micro- and mesoscopic resolution, by coupling atomistic and coarse grained (CG) force field-based molecular dynamics simulations. As a proof of concept, we describe the copper paddlewheel-based HKUST-1 MOF/poly(vinyl alcohol) composite. Our newly developed CG model reproduces the salient features of the interface in excellent agreement with the atomistic model and allows the investigation of substantially larger systems. The polymer penetrates into the open pores of the MOF as a result of the interactions between its OH groups and the O and Cu atoms in the pores, suggesting an excellent MOF/polymer compatibility. Polymer structure is affected by the MOF surface up to a distance of ∼2.4 times its radius of gyration. This study paves the way toward understanding important interfacial phenomena such as aggregation and phase separation in these mixed matrix systems.

中文翻译：

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HKUST-1 /聚乙烯醇界面的多尺度建模：从原子到粗粒度方法

我们通过结合基于原子和粗粒度（CG）力场的分子动力学模拟，结合了微观和介观分辨率，对金属-有机骨架（MOF）/聚合物复合材料进行了计算的多尺度研究。作为概念的证明，我们描述了基于铜桨轮的HKUST-1 MOF /聚乙烯醇复合材料。我们新开发的CG模型重现了与原子模型非常吻合的界面显着特征，并允许研究更大的系统。聚合物由于其OH基与孔中的O和Cu原子之间的相互作用而渗透到MOF的开放孔中，这表明其具有出色的MOF /聚合物相容性。聚合物结构受MOF表面的影响最大可达其旋转半径的〜2.4倍。