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Self-diffusion of Fluids Confined in Ordered and Disordered Microporous Carbons

Self-Diffusion of Fluids Confined in Ordered and Disordered ...

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第十届全国计算(机)化学学术会议

作者： Joshua D.Moore Jeremy C.Palmer Thomas J.Roussel Keith E.Gubbins Institute for Computational Science & Engineering and Department of Chemical and Biomolecular Engineering North Carolina State UniversityRaleighNC 27695 U.S.A Institut de Ciencia de Materials Consejo Superior de Investigaciones CientificasCampus de la UAB 08193 BellaterraBarcelonaSpain

Microporous carbons have found numerous applications in the areas of chemistry, chemical engineering and materials science due to their potential for use in separation and storage of *** activated carbons are an example of a disordered microporous *** have found widespread use in industry due to their low production cost and high adsorption *** Co.’s bituminous coal-based carbon(BPL) is among the most widely studied and has been used extensively in environmental applications as an adsorbent for the removal of toxic and odorous industrial *** the Hybrid Reverse Monte Carlo method,Palmer et *** recently developed a morphologically realistic model of BPL,that successfully predicts the adsorptive properties of the real material. A second class of materials which has had recent interest are carbon templates of silica materials such as MCM-41,SBA-15 or various *** type of material is inherently highly ordered.A carbon replica of the zeolite Faujasite(C-FAU) has shown potential application in the areas of hydrogen storage and in the development of hydrogen fuel cells. Using a mimetic Grand Canonical Monte Carlo templating process,Roussel et *** modeled C-FAU and compared its structural and adsorptive properties with experiment. Using microcanonical molecular dynamics simulations,we compare the self-diffusion of fluids confined in the model BPL and C-FAU and show that the microporous features of the materials lead to multi-modal diffusion *** also compare to the diffusion of fluids in a carbon nanotube(CNT) bundle,which has distinct bimodal diffusion,with Fickian diffusion occurring inside the CNTs and single-file diffusion occurring in *** show that the diffusion of fluids in the ordered(C-FAU) and disordered(BPL) microprous carbons possess both slower(quasi-single-file) and faster(Fickian) diffusion modes.

关键词： bituminous coal-based carbon BPL bimodal diffusion carbon replica Faujasite carbon nanotube bundle single-file diffusion Fickian diffusion

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