Open Access. Powered by Scholars. Published by Universities.®

Engineering Commons™

Open Access. Powered by Scholars. Published by Universities.®

Chemical Engineering

Brigham Young University

Series

2007

Articles 1 - 12 of 12

Full-Text Articles in Engineering

Transient Molecular Dynamics Simulations Of Viscosity For Simple Fluids, Richard L. Rowley, Jason C. Thomas Nov 2007

Transient Molecular Dynamics Simulations Of Viscosity For Simple Fluids, Richard L. Rowley, Jason C. Thomas

Faculty Publications

A transient molecular dynamics (TMD) method has been developed for simulation of fluid viscosity. In this method a sinusoidal velocity profile is instantaneously overlaid onto equilibrated molecular velocities, and the subsequent decay of that velocity profile is observed. The viscosity is obtained by matching in a least-squares sense the analytical solution of the corresponding momentum transport boundary-value problem to the simulated decay of the initial velocity profile. The method was benchmarked by comparing results obtained from the TMD method for a Lennard-Jones fluid with those previously obtained using equilibrium molecular dynamics (EMD) simulations. Two different constitutive models were used in …

Go to article

Potential Energy Surfaces For Small Alcohol Dimers. Ii. Propanol, Isopropanol, T-Butanol, And Sec-Butanol, Richard L. Rowley, Christopher M. Tracy, Tapani A. Pakkanen Jul 2007

Potential Energy Surfaces For Small Alcohol Dimers. Ii. Propanol, Isopropanol, T-Butanol, And Sec-Butanol, Richard L. Rowley, Christopher M. Tracy, Tapani A. Pakkanen

Faculty Publications

Potential energy landscapes for homogeneous dimers of propanol, isopropanol, tert-butanol, and sec-butanol were obtained using 735 counterpoise-corrected energies at the MP2/6-311+G(2df,2pd) level. The landscapes were sampled at 15 dimer separation distances for different relative monomer geometries, or routes, given in terms of the yaw, pitch, and roll of one monomer relative to the other and the spherical angles between the two monomer centers (taken as the C atom attached to the O). The resultant individual energy surfaces and their complex topographies were also regressed using a site-site pair potential model using a modified Morse potential that provides a mathematically simple …

Go to article

Ultrasonically-Assisted Drug Delivery In Rats Reduces Tumor Growth, William G. Pitt, Beverly L. Roeder, G. Bruce Schaalje, Bryant J. Staples Jul 2007

Ultrasonically-Assisted Drug Delivery In Rats Reduces Tumor Growth, William G. Pitt, Beverly L. Roeder, G. Bruce Schaalje, Bryant J. Staples

Faculty Publications

Previously we have shown that nanosized drug carriers called Plurogels™ sequestered Doxorubicin (Dox) and partially released this drug with application of ultrasound (US) (Fig. 1)1. The application to chemotherapy was successfully demonstrated in a rat tumor model2. However previous studies did not examine the distribution of Dox in the insonated and control tissue. This recent work investigated the effect of two US frequencies and examined the Dox distribution in the insonated and control tumors to determine if US was depositing more Dox at the insonated site.

Go to article

Bubble Dynamics Of Ultrasonic Drug Release From Polymeric Micelles, Mario A. Diaz, William G. Pitt Jul 2007

Bubble Dynamics Of Ultrasonic Drug Release From Polymeric Micelles, Mario A. Diaz, William G. Pitt

Faculty Publications

We have reported the ability of Pluronic P-105 micelles to sequester anthracycline drugs and release their contents upon application of 70 kHz ultrasound (US)1 (Figure 1). Optimal targeting to tumors depends on focus and control of US insonation, which is better achieved at higher frequencies. While no evidence of in vitro drug release was found at 500 kHz, drug release at 70 kHz correlates with the intensity of the subharmonic signal in the acoustic spectrum generated by the insonated bubbles2(Figure 2). Having established that bubble oscillations (cavitation) are directly related to drug release at 70 kHz, we now investigate the …

Go to article

Production Of Hydrogen And Sulfur From Hydrogen Sulfide In A Nonthermal-Plasma Pulsed Corona Discharge Reactor, Morris D. Argyle, Gui-Bing Zhao, Sanil John, Ji-Jun Zhang, Jerry C. Hamann, Suresh S. Muknahallipatna, Stanislaw Legowski, John F. Ackerman Apr 2007

Production Of Hydrogen And Sulfur From Hydrogen Sulfide In A Nonthermal-Plasma Pulsed Corona Discharge Reactor, Morris D. Argyle, Gui-Bing Zhao, Sanil John, Ji-Jun Zhang, Jerry C. Hamann, Suresh S. Muknahallipatna, Stanislaw Legowski, John F. Ackerman

Faculty Publications

Hydrogen Sulfide (H2S) dissociation into hydrogen and sulfur has been studied in a pulsed corona discharge reactor (PCDR). Due to the high dielectric strength of pure H2S (~2.9 times higher than air), a non-thermal plasma could not be sustained in pure H2S at discharge voltages up to 30kV with our reactor geometry. Therefore, H2S was diluted with another gas with lower dielectric strength to reduce the breakdown voltage. Breakdown voltages of H2S in four balance gases (Ar, He, N2 and H2) have been measured at different H2S concentrations and pressures. Breakdown voltages are proportional to the partial pressure of H2S …

Go to article

The Role Of Ultrasound Cavitation In Liposome Size Reduction, William G. Pitt, Eric S. Richardson, Dixon J. Woodbury Mar 2007

The Role Of Ultrasound Cavitation In Liposome Size Reduction, William G. Pitt, Eric S. Richardson, Dixon J. Woodbury

Faculty Publications

Liposome size is a vital parameter of many quantitative biophysical studies. Sonication, or exposure to ultrasound, is used widely to manufacture artificial liposomes, yet little is known about the mechanism by which liposomes are affected by ultrasound. Cavitation, or the oscillation of small gas bubbles in a pressure-varying field, has been shown to be responsible for many biophysical effects of ultrasound on cells. Collapse cavitation is manifested in the acoustic spectrum by an f/2 subharmonic and an increase in broadband noise. In this study, we attempted to correlate the presence of cavitation with a decrease in liposome size. Lipid suspensions …

Go to article

A Coarse Grain Model For Dna, Thomas A. Knotts, Nitin Rathore, David C. Schwartz, Juan J. De Pablo Feb 2007

A Coarse Grain Model For Dna, Thomas A. Knotts, Nitin Rathore, David C. Schwartz, Juan J. De Pablo

Faculty Publications

Understanding the behavior of DNA at the molecular level is of considerable fundamental and engineering importance. While adequate representations of DNA exist at the atomic and continuum level, there is a relative lack of models capable of describing the behavior of DNA at mesoscopic length scales. We present a mesoscale model of DNA that reduces the complexity of a nucleotide to three interactions sites, one each for the phosphate, sugar, and base, thereby rendering the investigation of DNA up to a few microns in length computationally tractable. The charges on these sites are considered explicitly. The model is parametrized using …

Go to article

Heat And Mass Transport In Heat Pipe Wick Structures, Brian D. Iverson, Tyler W. Davis, Suresh V. Garimella, Mark T. North, Sukhvinder S. Kang Jan 2007

Heat And Mass Transport In Heat Pipe Wick Structures, Brian D. Iverson, Tyler W. Davis, Suresh V. Garimella, Mark T. North, Sukhvinder S. Kang

Faculty Publications

A novel experimental approach is developed for characterizing the performance of heat pipe wick structures. This approach simulates the actual operation of wick structures in a heat pipe. Open, partially submerged, sintered copper wicks of varying pore size are studied under the partially saturated conditions found in normal heat pipe operation. A vertical wick orientation, where the capillary lift is in opposition to gravity, is selected to test the wicks under the most demanding conditions. Mass transport measurements of the working fluid, in addition to the temperature field, are obtained for the porous wicks under the action of a discrete …

Go to article

Effects Of Moisture On Ignition Behavior Of Moist California Chaparral And Utah Leaves, Thomas H. Fletcher, Brent M. Pickett, Steven G. Smith, Gregory S. Spittle, Megan M. Woodhouse, Elizabeth Haake, David R. Weise Jan 2007

Effects Of Moisture On Ignition Behavior Of Moist California Chaparral And Utah Leaves, Thomas H. Fletcher, Brent M. Pickett, Steven G. Smith, Gregory S. Spittle, Megan M. Woodhouse, Elizabeth Haake, David R. Weise

Faculty Publications

Individual cuttings from eight plant species native to California chaparral or Utah were burned in a well-controlled, well-instrumented facility. Gas temperatures above a flat-flame burner were controlled at 987 C and 10 mol% O2, resulting in a heat flux at the leaf surface varying from 80–140 kW/m2. High moisture leaves were observed to burst due to the rapid escape of vapor from the leaf interior. Bubbles in or on the leaf surface were observed for leaves with moderate moisture contents. A large number of leaf temperature measurements were made, along with measurements of the ignition time …

Go to article

Using Computational Fluid Dynamics Modeling To Improve The Performance Of A Solar Co2 Converter, Thomas H. Fletcher, Ralph J. Price, Reed J. Jensen Jan 2007

Using Computational Fluid Dynamics Modeling To Improve The Performance Of A Solar Co2 Converter, Thomas H. Fletcher, Ralph J. Price, Reed J. Jensen

Faculty Publications

A solar collector to convert CO2 to CO at high temperature was previously developed, achieving a product with 4-6 mol % CO from pure CO2. Modeling results showed that reactions occurred in the thermal boundary layer of the heated zirconia rod at temperatures greater than 2300 K. This paper describes results of computer modeling of advanced designs meant to increase the conversion of CO from CO2. Several design modifications were tested using the model, including changing the cool-down region configuration, increasing the zirconia rod diameter, and changing the zirconia rod shape. Several operational adjustments were also modeled, including reducing the …

Go to article

High-Pressure Turbine Deposition In Land-Based Gas Turbines From Various Synfuels, Thomas H. Fletcher Jan 2007

High-Pressure Turbine Deposition In Land-Based Gas Turbines From Various Synfuels, Thomas H. Fletcher

Faculty Publications

Ash deposits from four candidate power turbine synfuels were studied in an accelerated deposition test facility. The facility matches the gas temperature and velocity of modern first-stage high-pressure turbine vanes. A natural gas combustor was seeded with finely ground fuel ash particulate from four different fuels: straw, sawdust, coal, and petroleum coke. The entrained ash particles were accelerated to a combustor exit flow Mach number of 0.31 before impinging on a thermal barrier coating (TBC) target coupon at 1150°C. Postexposure analyses included surface topography, scanning electron microscopy, and x-ray spectroscopy. Due to significant differences in the chemical composition of the …

Go to article

Model Compound Study Of The Pathways For Aromatic Hydrocarbon Formation In Soot, Randall E. Winans, Nancy A. Tomczyk, Jerry E. Hunt, Mark S. Solum, Ronald J. Pugmire, Thomas H. Fletcher Jan 2007

Model Compound Study Of The Pathways For Aromatic Hydrocarbon Formation In Soot, Randall E. Winans, Nancy A. Tomczyk, Jerry E. Hunt, Mark S. Solum, Ronald J. Pugmire, Thomas H. Fletcher

Faculty Publications

As a follow-up of previous work on the flame pyrolysis of biphenyl and pyrene, a more detailed analysis of the pyrolytic products has been done using additional NMR data obtained on the whole soot sample correlated with detailed high-resolution and GC mass spectrometry data on the solvent-extracted portion of the same samples. These latter data complement the earlier NMR data with details of the pre-sooting structures, referred to as “young soot”, in pyrolyzed biphenyl samples collected at 1365, 1410, and 1470 K and pyrene at 1410 and 1470 K. The data reveal the roles played by free-radical-assisted polymerization reactions as …

Go to article