Self-Diffusion of Fluids Confined in Ordered and Disordered Microporous Carbons
作者单位：Institute for Computational Science & Engineering and Department of Chemical and Biomolecular EngineeringNorth Carolina State UniversityRaleighNC 27695 U.S.A Institut de Ciencia de MaterialsConsejo Superior de Investigaciones CientificasCampus de la UAB 08193 BellaterraBarcelonaSpain
会议名称：《第十届全国计算(机)化学学术会议》
会议日期：2009年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
关 键 词：bituminous coal-based carbon BPL bimodal diffusion carbon replica Faujasite carbon nanotube bundle single-file diffusion Fickian diffusion
摘 要：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.