On The Relationship Between The Structure Of Metal-Organic Frameworks And The Adsorption And Diffusion Of Hydrogen, 2010 University of Tennessee - Knoxville
On The Relationship Between The Structure Of Metal-Organic Frameworks And The Adsorption And Diffusion Of Hydrogen, Nethika Suraweera, Ruichang Xiong, J. P. Luna, Donald Nicholson, David Keffer
In this work, the adsorptive and diffusive behaviours of molecular hydrogen in 10 different isoreticular metal–organic frameworks (IRMOFs) are studied using molecular-level simulation. Hydrogen adsorption isotherms and heats of adsorption at 77 and 300 K were generated for 10 MOFs at low-pressure conditions (up to 10 bar) using Path Integral Grand Canonical Monte Carlo simulations. Self-diffusivities and activation energies for diffusion were generated using molecular dynamics simulation. Density distributions showing the location and the shape of the adsorption sites are also provided. Statistical correlations for all of the properties as a function of surface area (SA), accessible volume (AV ...
Use Of A Porous Membrane For Gas Bubble Removal In Microfluidic Channels: Physical Mechanisms And Design Criteria, Jie Xu, Regis Vaillant, Daniel Attinger
We demonstrate and explain a simple and efficient way to remove gas bubbles from liquid-filled microchannels, by integrating a hydrophobic porous membrane on top of the microchannel. A prototype chip is manufactured in hard, transparent polymer with the ability to completely filter gas plugs out of a segmented flow at rates up to 7.4 μl/s/mm2 of membrane area. The device involves a bubble generation section and a gas removal section. In the bubble generation section, a T-junction is used to generate a train of gas plugs into a water stream. These gas plugs are then transported toward ...
Performance Evaluation Of Organic Emulsion Liquid Membrane On Phenol Removal, 2010 University of Malaya
Performance Evaluation Of Organic Emulsion Liquid Membrane On Phenol Removal, Yee Sern Ng, Jayakumar Natesan Subramaniam, Mohd Ali Hashim
The percentage removal of phenol from aqueous solution by emulsion liquid membrane and emulsion leakage was investigated experimentally for various parameters such as membrane:internal phase ratio, membrane:external phase ratio, emulsification speed, emulsification time, carrier concentration, surfactant concentration and internal agent concentration. These parameters strongly influence the percentage removal of phenol and emulsion leakage. Under optimum membrane properties, the percentage removal of phenol was as high as 98.33%, with emulsion leakage of 1.25%. It was also found that the necessity of carrier for enhancing phenol removal was strongly dependent on the internal agent concentration.
Micro-Recanalization In A Biodegradable Graft For Reconstruction Of The Vas Deferens Is Enhanced By Sildenafil Citrate, Peter A. Holoch, Surya K. Mallapragada, Carlos Atico Ariza, Thomas S. Griffith, Barry R. Deyoung, Moshe Wald
Chemical and Biological Engineering Publications
This study investigated the effect of sildenafil citrate on micro-recanalization and neovascularization, which were previously demonstrated in a rat model using biodegradable grafts (BGs) for vas deferens reconstruction. A total of 24 male rats underwent bilateral vasectomy with removal of a 0.5-cm vasal segment and were randomly assigned to four groups. Groups 1 and 2 underwent immediate vasovasostomy. Groups 3 and 4 underwent interposition of a 0.5-cm BG in the vasal gap. Groups 1 and 3 were given 5 mg kg -1 day -1 oral sildenafil. Other groups were given placebo. Rats were housed with females 12 weeks ...
Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, 2009 University of Tennessee - Knoxville
Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, David Keffer, Qifei Wang, Simioan Petrovan, J. Thomas
Molecular dynamics simulations of poly(ethylene terephthalate) (PET) oligomers are performed in the isobaric−isothermal (NpT) ensemble at a state point typical of a finishing reactor. The oligomer size ranges from 1 to 10 repeat units. We report thermodynamic properties (density, potential energy, enthalpy, heat capacity, isothermal compressibility, and thermal expansivity), transport properties (self-diffusivity, zero-shear-rate viscosity, thermal conductivity), and structural properties (pair correlation functions, hydrogen bonding network, chain radius of gyration, chain end-to-end distance) as a function of oligomer size. We compare the results with existing molecular-level theories and experimental data. Scaling exponents as a function of degree of polymerization ...
Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, 2009 University of Tennessee - Knoxville
Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, Ruichang Xiong, David Keffer
Path integral grand canonical Monte Carlo (PI-GCMC) simulations using standard force fields are carried out to calculate the adsorption of H2 in five metal-porphyrin frameworks (MPFs), a new class of metal organic framework (MOF)-type materials. These simulations are performed at 77 K and room temperature (300 K). The adsorption isotherms of H2 in IRMOF-1 and IRMOF-10 are also calculated as a comparison. All calculations indicate that all MPFs adsorbed a higher weight fraction of H2 than both IRMOF-1 and IRMOF-10, with one exception (MPF-2). The gravimetric hydrogen capacities are still well short of practical goals. The MPFs provide additional ...
Molecular Simulation Images, 2009 University of Tennessee - Knoxville
Molecular Simulation Images, David Keffer
These animations and interactive structures are created from various molecular dynamics simulations and quantum calculations. In order to view the interactive structures, you need the free "Chime" Plug-in. In order to view the movie files (in avi format), you will require the following codec: TSCC codec. This work has been supported by DOE BES, AFOSR, NSF and ACS PRF.
Effective Potentials Between Nanoparticles In Suspension, 2009 University of Tennessee - Knoxville
Effective Potentials Between Nanoparticles In Suspension, Gary Grest, Qifei Wang, Pieter In't Veld, David Keffer
Results of molecular dynamics simulations are presented for the pair distribution function between nanoparticles in an explicit solvent as a function of nanoparticle diameter and interaction strength between the nanoparticle and solvent. The effect of including the solvent explicitly is demonstrated by comparing the pair distribution function of nanoparticles to that in an implicit solvent. The nanoparticles are modeled as a uniform distribution of Lennard-Jones particles, while the solvent is represented by standard Lennard-Jones particles. The diameter of the nanoparticle is varied from 10 to 25 times that of the solvent for a range of nanoparticle volume fractions. As the ...
Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, 2009 University of Tennessee - Knoxville
Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami
Nonequilibrium molecular dynamics (NEMD) simulations of a dense liquid composed of linear polyethylene chains were performed to investigate the chain dynamics under shear. Brownian dynamics (BD) simulations of a freely jointed chain with equivalent contour length were also performed in the case of a dilute solution. This allowed for a close comparison of the chain dynamics of similar molecules for two very different types of liquids. Both simulations exhibited a distribution of the end-to-end vector, |Rete|, with Gaussian behavior at low Weissenberg number (Wi). At high Wi, the NEMD distribution was bimodal, with two peaks associated with rotation and ...