Fig. 3: Framework dynamics and diffusion control. | Nature Communications

Fig. 3: Framework dynamics and diffusion control.

From: Steering diffusion selectivity of chemical isomers within aligned nanochannels of metal-organic framework thin film

Fig. 3

a Overview of the 1BP vs 2BP selectivities observed for rigid, flexible and in silico designed MOFs along [001] direction, using MSD from MD simulations, the scale bars are relative, trend of the selectivity showing the effect of flexibility and chemical functionality, the arrow indicates x-axis related to the MSD values; (b) a snapshot of the MD simulation during the intrapore passage of the 2BP molecule in the flexible Cu(bdc)(Azbpy), green sphere indicates Br of 2BP; (c) the probability distribution for Br···C (of bdc) distance for 1BP and 2BP obtained from AIMD simulation; inset: a snapshot of the AIMD simulation during the intrapore passage of the 2BP molecule in the flexible Cu(bdc)(Azbpy), pink sphere indicates center of mass of 2BP. orange = Cu, gray = C, red = O, blue = N.

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