Anisotropic self-diffusion of fluorinated poly(methacrylate) in metal-organic frameworks assessed with molecular dynamics simulation

Tao Lu; Biao Xu; Fei-Hong Ye; Xin-Hui Zhou; Yun-Qing Lu; Jin Wang

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Anisotropic self-diffusion of fluorinated poly(methacrylate) in metal-organic frameworks assessed with molecular dynamics simulation

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Utilizing the periodically structured metal-organic framework (MOF) as the reaction vessel is a promising technique to achieve the aligned polymer molecular chains,where the diffusion procedure of the polymer monomer inside MOF is one of the key mechanisms.To investigate the diffusion mechanism of fluorinated polymer monomers in MOFs,in this paper the molecular dynamics simulations combined with the density functional theory and the Monte Carlo method are used and the all-atom models of TFMA (trifluoroethyl methacrylate) monomer and two types of MOFs,[Zn2(BDC)2(TED)]n and [Zn2 (BPDC)2 (TED)]n,are established.The diffusion behaviors of TFMA monomer in these two MOFs are simulated and the main influencing factors are analyzed.The obtained results are as follows.First,the electrostatic interactions between TFMA monomers and MOFs cause the monomers to concentrate in the MOF channel,which slows down the monomer diffusion.Second,the anisotropic shape of the one-dimensional MOF channel leads to different diffusion speeds of monomers in different directions.Third,MOF with a larger pore diameter due to a longer organic ligand,[Zn2(BPDC)2(TED)]n in this paper,facilitates the diffusion of monomers in the MOF channel.Finally,as the number of monomers increases,the self-diffusion coefficient is reduced by the steric effect.

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《中国物理：英文版》 |2017年第12期|221-226|共6页
作者
Tao Lu; Biao Xu; Fei-Hong Ye; Xin-Hui Zhou; Yun-Qing Lu; Jin Wang;
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作者单位

School of Opto-Electronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

School of Opto-Electronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

School of Opto-Electronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials,Nanjing University of Posts & Telecommunications, Nanjing 210023, China;

School of Opto-Electronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

School of Opto-Electronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

School of Telecommunication and Information Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;

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Anisotropic self-diffusion of fluorinated poly(methacrylate) in metal-organic frameworks assessed with molecular dynamics simulation

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