Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach
Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach
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DOI：
10.1021/acs.jpcc.7b07090
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发表时间：
2017-09
影响因子：
3.7
通讯作者：
Rocio Semino;Johannes P. Dürholt;R. Schmid;G. Maurin
中科院分区：
文献类型：
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作者：
Rocio Semino;Johannes P. Dürholt;R. Schmid;G. Maurin
我们提出了一个计算的多尺度研究的金属有机框架（MOF）/聚合物复合材料相结合的微观和介观分辨率，通过耦合原子和粗粒（CG）力场为基础的分子动力学模拟。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模型再现了界面的显着特征，与原子模型非常一致，并允许调查大得多的系统。由于聚合物的OH基团与孔中的O和Cu原子之间的相互作用，聚合物渗透到MOF的开孔中，表明具有优异的MOF/聚合物相容性。聚合物结构受MOF表面影响的距离高达其回转半径的2.4倍。这项研究铺平了道路，了解重要的界面现象，如在这些混合基质系统的聚集和相分离。
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.