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Transitions between Single-File and Fickian Self-diffusion for Fluids Confined in Carbon Nanotubes,Bundles and Activated Carbons

Transitions between Single-File and Fickian Self-Diffusion f...

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第十届全国计算(机)化学学术会议

作者： Joshua D.Moore Jeremy Palmer Keith E.Gubbins Department of Chemical ＆ Biomolecular Engineering and Center for High Performance Simulation（CHiPS） North Carolina State UniversityRaleighNC 27695-7905 U.S.A

＜正＞Carbon nanotubes are important building blocks for nanocomposite materials and nanomachinery due to their unique physical properties（electronic,optical,thermal,mechanical, etc.） and have received extensive interest in materials *** possible application is the use of carbon nanotubes as host structures for gas separation as they yield faster diffusion rates of fluid molecules than other widely used materials（e.g.,zeolites）.Several diffusion mechanisms are possible in narrow cylindrical pores,but these are still poorly *** the most important are ballistic motion,Fickian diffusion,and single-file *** motion occurs for very short times,before the molecule has had a chance to collide with anything. For longer times the motion becomes either Fickian or *** the pore is large enough, the molecules will diffuse in 3-dimensions as they would in a bulk fluid（Fickian diffusion）,but if the pore diameter becomes small enough the diffusion will crossover from Fickian to single-file diffusion,where the molecules can no longer pass each *** single-file motion is much slower than Fickian,which is much slower than ballistic.

关键词： single-file Fickian carbon nanotubes bundle diffusion mechanism bimodal diffusion

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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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