Engineering Commons^™

Determination Of Binary Co2/H2 Adsorption Isotherms And Kinetics Over Porous Organic Cage Cc3 Via Zero-Length Column Technique, Jimmy D.L. Moreno, Kyle Newport, Ali A. Rownaghi, Fateme Rezaei

Chemical and Biochemical Engineering Faculty Research & Creative Works

Understanding the dynamics of mixed-gas adsorption is essential for industrial-scale adsorptive separations. Also, obtaining binary adsorption isotherms is essential to gain a better understanding of adsorbate-adsorbent interactions in multicomponent gas mixtures. Porous organic cages (POCs) are highly porous, crystalline materials, with a small average pore window that make them promising candidates for separation applications. In this work, we utilized zero-length column (ZLC) technique to not only determine the kinetics of CO₂/H₂ separation over CC3 but also obtain the binary adsorption isotherms. The ultra crystalline diffusivities of 1.49 x 10^–4 and 8.31 x 10^–5 cm^{2 …}

Effects Of Microporous Structure On The Enzymatic Conversion Of Biomass Using A Multiscale Model, Saketh Merugu

Dissertations, Master's Theses and Master's Reports

The generation of biofuels from lignocellulosic biomass involves innovative process technology that is being investigated worldwide. Enzymatic hydrolysis is a major step in the contemporary process of the generation of biofuels. Guided by pore size distribution measured using NMR cryoporometry, we developed pore-enzyme diffusion and adsorption models at the particle level coupled with a kinetic model for cellulose, cellobiose, and glucose production at flask level. By simulating these models in MATLAB, COMSOL, and Polymath software packages, we investigate the effects of various biomass particle-related parameters (particle dimensions, porosity, enzyme accessibility) on the characteristic time of enzyme diffusion and adsorption and …

Elucidating The Properties And Mechanism For Cellulose Dissolution In Tetrabutylphosphonium-Based Ionic Liquids Using High Concentrations Of Water, Brad Crawford

Graduate Theses, Dissertations, and Problem Reports

The structural, transport, and thermodynamic properties related to cellulose dissolution by tetrabutylphosphonium chloride (TBPCl) and tetrabutylphosphonium hydroxide (TBPH)-water mixtures have been calculated via molecular dynamics simulations. For both ionic liquid (IL)-water solutions, water veins begin to form between the TBPs interlocking arms at 80 mol % water, opening a pathway for the diffusion of the anions, cations, and water. The water veins allow for a diffusion regime shift in the concentration region from 80 to 92.5 mol % water, providing a higher probability of solvent interaction with the dissolving cellulose strand. The hydrogen bonding was compared between small and large …

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of …

Anwendung Von Interferenz- Und Ir-Mikroskopie Zur Charakterisierung Und Untersuchung Des Stofftransportes In Nanoporösen Materialien, Lars Heinke, Christian Chmelik, Pavel Kortunov, Sergey Vasenkov, Douglas M. Ruthven, Dhananjai B. Shah, Jörg Kärger

Chemical & Biomedical Engineering Faculty Publications

Die Anwendung der Interferenz-Mikroskopie bedeutet einen entscheidenden Durchbruch in der Untersuchung des Stofftransports von Gastmolekülen in nanoporösen Wirtsmaterialien. Diese Technik ermöglicht die Beobachtung der zeitaufgelösten intrakristallinen Konzentrationsprofile, die durch eine Änderung des umgebenden Gasdruckes entstehen. Dieser Ansatz wurde zur Untersuchung von Adsorptions- und Desorptionsprozessen in verschiedenen Zeolithsystemen verwendet. Die Vorteile dieser Technik, vor allem wenn sie mit Infrarotabsorptionsmessungen kombiniert wird, werden an Hand der experimentellen Resultate des Methanol-in-Ferrierit-Systems illustriert.

Network Modeling Of The Convective Flow And Diffusion Of Molecules Adsorbing In Monoliths And In Porous Particles Packed In A Chromatographic Column, J. J. Meyers, Athanasios I. Liapis

Chemical and Biochemical Engineering Faculty Research & Creative Works

A cubic lattice network of interconnected pores was constructed to represent the porous structure existing in a monolith (continuous bed) or in a column packed with porous chromatographic particles. Expressions were also constructed and utilized to simulate, through the use of the pore network model, the intraparticle interstitial velocity and pore diffusivity of adsorbate molecules in porous chromatographic particles or in monoliths under retained and unretained conditions. The combined effects of steric hindrance at the entrance to the pores and frictional resistance within the pores, as well as the effects of pore size, pore connectivity, n(T), of the porous network, …