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Articles 1 - 22 of 22
Full-Text Articles in Chemical Engineering
Molecular Dynamics Calculations Of The Electrochemical Properties Of Electrolyte Systems Between Charged Electrodes, Richard L. Rowley, Paul S. Crozier, Douglas Henderson
Molecular Dynamics Calculations Of The Electrochemical Properties Of Electrolyte Systems Between Charged Electrodes, Richard L. Rowley, Paul S. Crozier, Douglas Henderson
Faculty Publications
We investigate the interfacial electrochemical properties of an aqueous electrolyte solution with discrete water molecules in slab geometry between charged atomistic electrodes. Long-range intermolecular Coulombic interactions are calculated using the particle particle particle mesh method with a modification to account for the slab geometry. Density distribution profiles and potential drops across the double layer are given for 0, 0.25, and 1 M aqueous electrolyte solutions each electrode surface charges. Results are compared qualitatively with experimental x-ray scattering findings, other computer simulation results, and traditional electrochemistry theory. The interfacial fluid structure characteristics are generally in good qualitative agreement with the conclusions …
Comparison Of Charged Sheets And Corrected 3-D Ewald Calculations Of Long-Range Forces In Slab Geometry Electrolyte Systems With Solvent Molecules, Richard L. Rowley, Paul S. Crozier, Eckhard Spoht, Douglas Henderson
Comparison Of Charged Sheets And Corrected 3-D Ewald Calculations Of Long-Range Forces In Slab Geometry Electrolyte Systems With Solvent Molecules, Richard L. Rowley, Paul S. Crozier, Eckhard Spoht, Douglas Henderson
Faculty Publications
Two methods of calculating long-range intermolecular potentials are compared for an approximately 3 M aqueous electrolyte solution confined between two charged surfaces. We investigate the ionic density profiles using the charged-sheets method and the corrected three-dimensional (3D) Ewald method at two different system sizes and also compare the Coulomb forces directly. The corrected 3D Ewald method is recommended for the calculation of long-range potentials in systems of this nature because it is less system size dependent than the charged sheets method and the resultant forces are more consistent with periodic boundaries. However, the charged-sheets method for estimating long-range potentials in …
Pulsed Ultrasound Enhances The Killing Of Escherichia Coli Biofilms By Aminoglycoside Antibiotics In Vivo, Andrea M. Rediske, Beverly L. Roeder, Jared L. Nelson, Rachel L. Robison, Bruce Schaaije, Richard A. Robison, William G. Pitt
Pulsed Ultrasound Enhances The Killing Of Escherichia Coli Biofilms By Aminoglycoside Antibiotics In Vivo, Andrea M. Rediske, Beverly L. Roeder, Jared L. Nelson, Rachel L. Robison, Bruce Schaaije, Richard A. Robison, William G. Pitt
Faculty Publications
Escherichia coli biofilms on two polyethylene disks were implanted subcutaneously into rabbits receiving systemic gentamicin. Ultrasound was applied for 24 h to one disk. Both disks were removed, and viable bacteria were counted. Pulsed ultrasound significantly reduced bacterial viability below that of nontreated biofilms without damage to the skin.
Studies On The Capacitance Of Nickel Oxide Films: Effect Of Heating Temperature And Electrolyte Concentration, Venkat Srinivasan, John W. Weidner
Studies On The Capacitance Of Nickel Oxide Films: Effect Of Heating Temperature And Electrolyte Concentration, Venkat Srinivasan, John W. Weidner
Faculty Publications
Nickel oxide films were prepared by electrochemically precipitating the hydroxide and heating it in air to form the oxide. The resulting oxide films behave as a capacitor. The capacitance of the oxide depends on the heating temperature, showing a maximum at 300°C. The mechanism of charge storage was studied by measuring the capacitance and surface area as a function of heating temperature, and the capacitance in different electrolytes and potential windows. The charge-storage mechanism is believed to be a surface redox reaction involving adsorbed hydroxyl ions.
Development Of A New Electrodeposition Process For Plating Of Zn-Ni-X (X = Cd, P) Alloys: I. Corrosion Characteristics Of Zn-Ni-Cd Ternary Alloys, Anand Durairajan, Bala S. Haran, Ralph E. White, Branko N. Popov
Development Of A New Electrodeposition Process For Plating Of Zn-Ni-X (X = Cd, P) Alloys: I. Corrosion Characteristics Of Zn-Ni-Cd Ternary Alloys, Anand Durairajan, Bala S. Haran, Ralph E. White, Branko N. Popov
Faculty Publications
A new Zn-Ni-Cd plating process was developed which offers a unique way of controlling and optimizing the Ni and Cd contents in the final deposit. Zinc-nickel-cadmium alloy was deposited from a 0.5 M NiSO4 + 0.2 M ZnSO4 bath in the presence of 0.015 M CdSO4 and 1 g/L nonyl phenyl polyethylene oxide. Using this process a Zn-Ni-Cd ternary alloy, with a higher nickel content as compared to that obtained from conventional Zn-Ni baths, was synthesized. The Zn-Ni-Cd alloy coatings deposited from an electrolyte containing 0.015 M (0.3%) CdSO4 has a Zn to Ni ratio of …
Modeling The Effects Of Ion Association On Direct-Current Polarization Of Solid Polymer Electrolytes, Changqing Lin, Ralph E. White, Harry J. Ploehn
Modeling The Effects Of Ion Association On Direct-Current Polarization Of Solid Polymer Electrolytes, Changqing Lin, Ralph E. White, Harry J. Ploehn
Faculty Publications
Considerable experimental evidence indicates that ion association occurs in solid polymer electrolytes. This work provides a thorough theoretical analysis of the effect of ion association on the conductivity, general current-potential behavior, and limiting current density in a solid polymer electrolyte. The model employs dilute solution theory to describe the fluxes of cations, anions, and ion pairs in a motionless continuum but neglects higher order association. The predictions of the model highlight the effects of the relative diffusion coefficients and dimensionless association constant on concentration distributions of simple ions and ion pairs, the limiting current density, and the potential drop required …
Self‐Discharge Model Of A Nickel‐Hydrogen Cell, B. Wu, Ralph E. White
Self‐Discharge Model Of A Nickel‐Hydrogen Cell, B. Wu, Ralph E. White
Faculty Publications
No abstract provided.
A Semianalytical Method For Predicting Primary And Secondary Current Density Distributions: Linear And Nonlinear Boundary Conditions, Dhanwa Thirumalai, Ralph E. White
A Semianalytical Method For Predicting Primary And Secondary Current Density Distributions: Linear And Nonlinear Boundary Conditions, Dhanwa Thirumalai, Ralph E. White
Faculty Publications
No abstract provided.
Modeling High Pressure Char Oxidation Using Langmuir Kinetics With An Effectiveness Factor, Jianhui Hong, William C. Hecker, Thomas H. Fletcher
Modeling High Pressure Char Oxidation Using Langmuir Kinetics With An Effectiveness Factor, Jianhui Hong, William C. Hecker, Thomas H. Fletcher
Faculty Publications
The global nth order rate equation has been criticized for lack of theoretical basis and has been shown to be inadequate for modeling char oxidation rates as a function of total gas pressure. The simple Langmuir rate equation is believed to have more potential for modeling high pressure char oxidation. The intrinsic Langmuir rate equation is applied to graphite flake oxidation data and agrees well with reaction rates at three temperatures over the entire range of oxygen pressure (1–64 atm). It also explains the change of reaction order with temperature. In this work, the intrinsic Langmuir rate equation is combined …
Improving The Accuracy Of Predicting Effectiveness Factors For Mth Order And Langmuir Rate Equations In Spherical Coordinates, Jianhui Hong, William C. Hecker, Thomas H. Fletcher
Improving The Accuracy Of Predicting Effectiveness Factors For Mth Order And Langmuir Rate Equations In Spherical Coordinates, Jianhui Hong, William C. Hecker, Thomas H. Fletcher
Faculty Publications
Char oxidation is often modeled using an mth order intrinsic reaction rate in conjunction with an effectiveness factor to account for intraparticle diffusion of gas species. This approach involves the use of a general modulus (MT) and using the first-order curve of effectiveness factor vs MT. This method was originally referred to as the general asymptotic solution. It has been suggested that a simple Langmuir rate equation is more suitable for modeling the effects of pressure on char reactivity. Therefore, several methods of developing general moduli for the Langmuir rate expression are shown. The general asymptotic …
Measurement Of Soot And Char In Pulverized Coal Fly Ash, John M. Veranth, Thomas H. Fletcher, David W. Pershing, Adel F. Sarofim
Measurement Of Soot And Char In Pulverized Coal Fly Ash, John M. Veranth, Thomas H. Fletcher, David W. Pershing, Adel F. Sarofim
Faculty Publications
The unburned carbon in the fly ash produced by low-NOx pulverized coal combustion has been shown by electron microscopy to be a mixture of porous coal char particles and aggregates of submicron particles, which are thought to be soot. The carbon is bimodally distributed with large soot aggregates mixed with the char in the particles larger than 10 microns and dispersed soot found with the submicron particles. A method for determining the mass of soot and char by liquid-suspension gravity separation was used with both laboratory-scale and power plant fly ash samples. For low-NOx, staged, pilot-scale combustion of bituminous coal …
Modeling Nitrogen Evolution During Coal Pyrolysis Based On A Global Free-Radical Mechanism, Steven T. Perry, Thomas H. Fletcher
Modeling Nitrogen Evolution During Coal Pyrolysis Based On A Global Free-Radical Mechanism, Steven T. Perry, Thomas H. Fletcher
Faculty Publications
A global free-radical mechanism and an associated rate equation for the evolution of light gas nitrogen during coal devolatilization are presented. The light gas nitrogen rate equation was used to modify an existing nitrogen model so that only a network devolatilization model and coal-specific chemical structural input data are required to adequately predict light gas nitrogen release at a variety of pyrolysis conditions. Model predictions show good agreement with nitrogen release data from pyrolysis of coals of rank from lignite to low volatile bituminous at heating rates from 0.5 to 105 K/s, temperatures as high as 2300 K, and …
Computational Fluid Dynamics Modeling Of A Lithium/Thionyl Chloride Battery With Electrolyte Flow, W. B. Gu, C. Y. Wang, John W. Weidner, Rudolph G. Jungst, Ganesan Nagasubramanian
Computational Fluid Dynamics Modeling Of A Lithium/Thionyl Chloride Battery With Electrolyte Flow, W. B. Gu, C. Y. Wang, John W. Weidner, Rudolph G. Jungst, Ganesan Nagasubramanian
Faculty Publications
A two-dimensional model is developed to simulate discharge of a lithium/thionyl chloride primary battery. As in earlier one-dimensional models, the model accounts for transport of species and charge, and electrode porosity variations and electrolyte flow induced by the volume reduction caused by electrochemical reactions. Numerical simulations are performed using a finite volume method of computational fluid dynamics. The predicted discharge curves for various temperatures show good agreement with published experimental data, and are essentially identical to results published for one-dimensional models. The detailed two-dimensional flow simulations show that the electrolyte is replenished from the cell head space predominantly through the …
Diffusion Of Water In Nafion 115 Membranes, Sathya Motupally, Aaron J. Becker, John W. Weidner
Diffusion Of Water In Nafion 115 Membranes, Sathya Motupally, Aaron J. Becker, John W. Weidner
Faculty Publications
In this paper, experimental and simulated data for the diffusion of water across Nafion membranes as a function of the water activity gradient are presented. The gradient in the activity of water across the membrane was varied by changing the flow rate and pressure of nitrogen gas on one side of the membrane. The other side of the membrane was equilibrated with liquid water. It was found that the model predictions are very sensitive to the value of the diffusion coefficient of water in Nafion. Using the Fickian diffusion coefficient extracted from self-diffusion measurements reported in the literature, the model …
Ni-Composite Microencapsulated Graphite As The Negative Electrode In Lithium-Ion Batteries Ii: Electrochemical Impedance And Self-Discharge Studies, P. Yu, James A. Ritter, Ralph E. White, Branko N. Popov
Ni-Composite Microencapsulated Graphite As The Negative Electrode In Lithium-Ion Batteries Ii: Electrochemical Impedance And Self-Discharge Studies, P. Yu, James A. Ritter, Ralph E. White, Branko N. Popov
Faculty Publications
Electrochemical impedance and self-discharge studies were carried out to investigate lithium intercalation into bare and Ni-coated KS10 graphite. Values of the charge-transfer resistances, exchange current densities, surface film resistances, and lithium-ion diffusion coefficients as functions of the state of charge (SOC) all favored the 10 wt % Ni composite KS10 graphite over bare KS10 graphite when these materials were used as the negative electrode in a Li-ion cell with mixed organic electrolyte. The charge-transfer resistances were always lower and gave rise to between 26 and 27% larger exchange current densities, which increased from 137 to 614 mA/g as the SOC …
Development Of A New Electrodeposition Process For Plating Of Zn-Ni-X (X = Cd, P) Alloys: Permeation Characteristics Of Zn-Ni-Cd Ternary Alloys, A. Durairajan, B. S. Haran, Ralph E. White, Branko N. Popov
Development Of A New Electrodeposition Process For Plating Of Zn-Ni-X (X = Cd, P) Alloys: Permeation Characteristics Of Zn-Ni-Cd Ternary Alloys, A. Durairajan, B. S. Haran, Ralph E. White, Branko N. Popov
Faculty Publications
It is shown that an electrodeposited Zn-Ni-Cd alloy coating produced from sulfate electrolyte inhibits the discharge of hydrogen on carbon steel. The newly developed ternary alloys have approximately ten times higher corrosion resistance when compared to a Zn-Ni alloy. Hydrogen permeation characteristics of Zn-Ni-Cd alloy coatings were studied and compared with those of a bare and a Zn-Ni alloy coated steel. The transfer coefficient, a, exchange current density, io, thickness dependent adsorption-absorption rate constant, k0, recombination rate constant, k3, surface hydrogen coverage, θH, were obtained by applying a mathematical model to experimental results. Alloys obtained from baths containing higher concentration …
Modeling Lithium Intercalation Of A Single Spinel Particle Under Potentiodynamic Control, Dong Zhang, Branko N. Popov, Ralph E. White
Modeling Lithium Intercalation Of A Single Spinel Particle Under Potentiodynamic Control, Dong Zhang, Branko N. Popov, Ralph E. White
Faculty Publications
A mathematical model is presented for the lithium intercalation of a single spinel particle as a microelectrode under the stimulus of a cyclic linear potential sweep. The model includes both lithium diffusion within the particle and kinetics at the particle/electrolyte interface. The model is used to predict that peak current densities depend linearly on the scan rate to a certain power with a constant term, which is different from the predicted peak current density for a conventional redox system.
Shrinking Core Model For The Discharge Of A Metal Hydride Electrode, Venkat R. Subramanian, Harry J. Ploehn, Ralph E. White
Shrinking Core Model For The Discharge Of A Metal Hydride Electrode, Venkat R. Subramanian, Harry J. Ploehn, Ralph E. White
Faculty Publications
A shrinking core model is presented for the galvanostatic discharge of a metal hydride particle. A quantitative criterion for when the shrinking core can be completely neglected or approximated by a pseudosteady-state solution is presented. The effect of shrinking of the core on the discharge behavior of a metal hydride particle is also studied.
Oxygen Diffusion Coefficient And Solubility In A New Proton Exchange Membrane, Andrew T. Haug, Ralph E. White
Oxygen Diffusion Coefficient And Solubility In A New Proton Exchange Membrane, Andrew T. Haug, Ralph E. White
Faculty Publications
No abstract provided.
Development Of A New Electrodeposition Process For Plating Of Zn‐Ni‐X (X = Cd, P) Alloys: I. Corrosion Characteristics Of Zn‐Ni‐Cd Ternary Alloys, Anand Durairajan, Bala S. Haran, Ralph E. White, Branko Popov
Development Of A New Electrodeposition Process For Plating Of Zn‐Ni‐X (X = Cd, P) Alloys: I. Corrosion Characteristics Of Zn‐Ni‐Cd Ternary Alloys, Anand Durairajan, Bala S. Haran, Ralph E. White, Branko Popov
Faculty Publications
No abstract provided.
Solid-State 13c Nmr Characterization Of Matched Tars And Chars From Rapid Coal Devolatilization, Steven T. Perry, Eric M. Hambly, Thomas H. Fletcher, Mark S. Solum, Ronald J. Pugmire
Solid-State 13c Nmr Characterization Of Matched Tars And Chars From Rapid Coal Devolatilization, Steven T. Perry, Eric M. Hambly, Thomas H. Fletcher, Mark S. Solum, Ronald J. Pugmire
Faculty Publications
Matched tar/char sets were prepared by pyrolysis of a lignite and a bituminous coal in two entrained flow reactors at temperatures between 900 K and 1650 K and heating rates of 104–105 K/s. Detailed chemical structural characterization of these tars and chars was performed using elemental analysis and solid-state 13C NMR. This is the first set of detailed solid-state 13C nuclear magnetic resonance (NMR) data on coal tar samples. The average aromatic cluster sizes of the primary tars from these experiments are quite similar to those of their parent coals, confirming an assumption often made …
The Use Of Two Mixture Fractions To Treat Coal Combustion Products In Turbulent Pulverized-Coal Flames, Daniel V. Flores, Thomas H. Fletcher
The Use Of Two Mixture Fractions To Treat Coal Combustion Products In Turbulent Pulverized-Coal Flames, Daniel V. Flores, Thomas H. Fletcher
Faculty Publications
Previous coal combustion models using assumed-shape PDF's to treat turbulence-chemistry interactions have used only one progress variable to treat products from coal reactions. This assumes that the products of all coal reactions have the same composition. However. the composition of the combustion products of coal particles is known to vary with burnout, especially between devclatilization and char oxidation. In this work, two progress variables were implemented which distinguish between the products of devolatilization and those of char oxidation. This new approach requires as input the specified volatile content and elemental release during devolatilization. The values for these parameters were estimated …