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Full-Text Articles in Chemical Engineering

Modeling Nitrogen Release During Devolatilization On The Basis Of Chemical Structure Of Coal, Dominic Genetti, Thomas H. Fletcher Jan 1999

Modeling Nitrogen Release During Devolatilization On The Basis Of Chemical Structure Of Coal, Dominic Genetti, Thomas H. Fletcher

Faculty Publications

A model that predicts the amount and distribution between tar and light gas of nitrogen released during devolatilization has been developed and incorporated into the chemical percolation devolatilization (CPD) model. This work represents the first volatile nitrogen release model developed on the basis of 13C NMR measurements of coal structure. This work also represents the first volatile nitrogen release model evaluated by comparing model predictions with chemical structural features of the char (determined by 13C NMR spectral analyses). The model is limited to nitrogen release during primary pyrolysis, and assumes that all light-gas nitrogen is HCN. Model predictions …


Chromium Oxides And Lithiated Chromium Oxides. Promising Cathode Materials For Secondary Lithium Batteries, Pankaj Arora, Dong Zhang, Branko N. Popov, Ralph E. White Sep 1998

Chromium Oxides And Lithiated Chromium Oxides. Promising Cathode Materials For Secondary Lithium Batteries, Pankaj Arora, Dong Zhang, Branko N. Popov, Ralph E. White

Faculty Publications

Chromiumoxides and lithiated chromium oxides were synthesized by thermal decompositionof chromium trioxide (CrO3) at high temperatures and oxygen pressures.Synthesis temperature and pressure markedly affect the performance of thesecathode materials. Higher pressures lead to a higher O/Cr ratioand fewer impurities in the final product. These materials arestable intercalation hosts for lithium, and exhibit a higher capacitythan any of the prominent positive electrodes used in secondarylithium batteries. m-CrOx has a capacity of 255 mAh/g, while m-LiCrOxhas a capacity of 210 mAh/g, during the first discharge. Theaverage voltage of these cells is 3.0 V vs. Li/Li …


Influence Of Ash Deposit Chemistry And Structure On Physical And Transport Properties, Larry Lin Baxter 8507091 Jul 1998

Influence Of Ash Deposit Chemistry And Structure On Physical And Transport Properties, Larry Lin Baxter 8507091

Faculty Publications

Boiler ash deposits generated during combustion of coal, biomass, black liquor, and energetic materials affect both the net plant efficiency and operating strategy of essentially all boilers. Such deposits decrease convective and radiative heat exchange with boiler heat transfer surfaces. In many cases, even a small amount of ash on a surface decreases local heat transfer rates by factors of three or more. Apart from their impact on heat transfer, ash deposits in boilers represent potential operational problems and boiler maintenance issues, including plugging, tube wastage (erosion and corrosion), and structural damage. This report relates the chemistry and microstructural properties …


Computer Simulations Of Branched Alkanes: The Effect Of Side Chain And Its Position On Rheological Behavior, Richard L. Rowley, Tapani A. Pakkanen, Maija Lahtela, Mikko Linnolahti Feb 1998

Computer Simulations Of Branched Alkanes: The Effect Of Side Chain And Its Position On Rheological Behavior, Richard L. Rowley, Tapani A. Pakkanen, Maija Lahtela, Mikko Linnolahti

Faculty Publications

Nonequilibrium molecular dynamics simulations have been performed on model fluids representing eicosane isomers in order to investigate the effect of branching and side chain position on fluid rheology. A heterogeneous, united-atom model with 20 Lennard-Jones interaction sites located at carbon centers was used to model the fluids. Vibrations and bond rotations were frozen, but torsional rotation was included. It was found that viscosity increases significantly from the n-alkane structure to a branch on carbon 2, but the movement of the branch along the carbon backbone has a smaller increasing than decreasing effect. The size of the group in a branched …


Derivation Of An Analytical Model To Calculate Junction Depth In Hgcdte Photodiodes, Stacy H. Gleixner, H. G. Robinson, C. R. Helms Feb 1998

Derivation Of An Analytical Model To Calculate Junction Depth In Hgcdte Photodiodes, Stacy H. Gleixner, H. G. Robinson, C. R. Helms

Faculty Publications

Presents an enhanced analytical model to calculate junction depth and Hg interstitial profile during n-on-p junction formation in HgCdTe photodiodes. Detailed information on the enhanced model; Function of the model; Information on HgCdTe; Detailed information on how the model was obtained.


Nitrogen Transformations In Coal During Pyrolysis, Simon R. Kelemen, Martin L. Gorbaty, P J. Kwiatek, Thomas H. Fletcher, Mathew Watt, Mark S. Solum, Ronald J. Pugmire Jan 1998

Nitrogen Transformations In Coal During Pyrolysis, Simon R. Kelemen, Martin L. Gorbaty, P J. Kwiatek, Thomas H. Fletcher, Mathew Watt, Mark S. Solum, Ronald J. Pugmire

Faculty Publications

X-ray photoelectron spectroscopy (XPS) was used to identify and quantify the changes in organically bound nitrogen forms present in the tars and chars of coals after pyrolysis. For fresh coal, pyrrolic nitrogen is the most abundant form of organically bound nitrogen, followed by pyridinic, quaternary, and amino types. Some of the quaternary nitrogen species initially present in coal are lost upon mild pyrolysis, prior to hydrocarbon devolatilization. These quaternary species are attributed to pyridinic or basic nitrogen species associated with hydroxyl groups from carboxylic acids or phenols. A portion of the quaternary nitrogen species is lost at the very earliest …


Proton Diffusion In Nickel Hydroxide: Prediction Of Active Material Utilization, Sathya Motupally, Christopher C. Streinz, John W. Weidner Jan 1998

Proton Diffusion In Nickel Hydroxide: Prediction Of Active Material Utilization, Sathya Motupally, Christopher C. Streinz, John W. Weidner

Faculty Publications

Galvanostatic charge and discharge experiments reveal that the active material in nickel electrodes cannot be fully accessed at high currents or for thick films. It has been proposed that the utilization of the active material is controlled by the diffusion rate of protons through the film. This hypothesis is supported by the good agreement between mathematical simulations of material utilization and experimental data over a range of charge and discharge currents and film thicknesses. Furthermore, the fraction of material utilized is larger on charge than on discharge. The asymmetry on charge and discharge is due to a diffusion coefficient that …


Chromium Oxides And Lithiated Chromium Oxides. Promising Cathode Materials For Secondary Lithium Batteries, Pankaj Arora, Dong Zhang, Branko N. Popov, Ralph E. White Jan 1998

Chromium Oxides And Lithiated Chromium Oxides. Promising Cathode Materials For Secondary Lithium Batteries, Pankaj Arora, Dong Zhang, Branko N. Popov, Ralph E. White

Faculty Publications

Chromium oxides and lithiated chromium oxides were synthesized by thermal decomposition of chromium trioxide (CrO3) at high temperatures and oxygen pressures. Synthesis temperature and pressure markedly affect the performance of these cathode materials. Higher pressures lead to a higher O/Cr ratio and fewer impurities in the final product. These materials are stable intercalation hosts for lithium, and exhibit a higher capacity than any of the prominent positive electrodes used in secondary lithium batteries. m-CrOx has a capacity of 255 mAh/g, while m-LiCrOx has a capacity of 210 mAh/g, during the first discharge. The average …


Electrochemical Investigations Of Cobalt-Doped Limn2O4 As Cathode Material For Lithium-Ion Batteries, P. Arora, Branko Popov, Ralph E. White Jan 1998

Electrochemical Investigations Of Cobalt-Doped Limn2O4 As Cathode Material For Lithium-Ion Batteries, P. Arora, Branko Popov, Ralph E. White

Faculty Publications

A wide range (y = 0.05–0.33) of Co-doped LiCoyMn2–yO4 spinels were synthesized and electrochemically characterized. These Co-doped spinels showed improved specific capacity and capacity retention over pure spinels. Electrochemical impedance spectroscopy and the linear polarization resistance technique were used to determine the transport and electrochemical kinetic parameters of Co-doped spinels. The presence of Co in the spinel inhibits the passivation process occurring on the surface of the cathode. Also, Co increases the exchange current density and facilitates the charge-transfer reaction of the active material. The lower self-discharge observed for Co-doped spinels was attributed …


Characterization Of Hydrogen Permeation Through Zinc-Nickel Alloys Under Corroding Conditions: Mathematical Model And Experimental Study, M. Ramasubramanian, Branko N. Popov, Ralph E. White Jan 1998

Characterization Of Hydrogen Permeation Through Zinc-Nickel Alloys Under Corroding Conditions: Mathematical Model And Experimental Study, M. Ramasubramanian, Branko N. Popov, Ralph E. White

Faculty Publications

A mathematical model was developed for the characterization of hydrogen permeation into metals and alloys under corroding conditions. The model requires a knowledge of the corrosion rate of the given metal or alloy in solutions of various H+ concentrations. It provides quantitative values of rate constants of the hydrogen discharge, recombination, and adsorption reactions. This model can serve as a diagnostic criterion for determining the effectiveness of various metals and alloys as hydrogen permeation inhibitors and can be used for evaluation of hydrogen entry inhibition efficiency. Experiments were carried out to study the effectiveness of thin layers of electrodeposited …


Characterization Of Sol-Gel-Derived Cobalt Oxide Xerogels As Electrochemical Capacitors, Chuan Lin, James A. Ritter, Branko N. Popov Jan 1998

Characterization Of Sol-Gel-Derived Cobalt Oxide Xerogels As Electrochemical Capacitors, Chuan Lin, James A. Ritter, Branko N. Popov

Faculty Publications

Very fine cobalt oxide xerogel powders were prepared using a unique solution chemistry associated with the sol-gel process. The effect of thermal treatment on the surface area, pore volume, crystallinity, particle structure, and corresponding electrochemical properties of the resulting xerogels was investigated and found to have significant effects on all of these properties. The xerogel remained amorphous as Co(OH)2 up to 160°C, and exhibited maxima in both the surface area and pore volume at this temperature. With an increase in the temperature above 200°C, both the surface area and pore volume decreased sharply, because the amorphous Co(OH)2 decomposed …


Studies On Electroless Cobalt Coatings For Microencapsulation Of Hydrogen Storage Alloys, Bala S. Haran, Branko N. Popov, Ralph E. White Jan 1998

Studies On Electroless Cobalt Coatings For Microencapsulation Of Hydrogen Storage Alloys, Bala S. Haran, Branko N. Popov, Ralph E. White

Faculty Publications

LaNi4.27Sn0.24 alloy was microencapsulated with cobalt by electroless deposition from an alkaline hypophosphite bath. Discharge curves of the encapsulated alloy indicate an additional contribution to the capacity arising from the cobalt on the surface. Studies on cobalt thin films reveal the presence of adsorbed hydrogen in cobalt. The amount of hydrogen adsorbed was observed to increase with time of cathodic polarization and to reach a maximum. Polarization techniques have been used to characterize the cobalt-plated alloy as a function of state of charge. The equilibrium potential of the microencapsulated electrode at low hydrogen concentration is determined by …


Theoretical Analysis Of Metal Hydride Electrodes: Studies On Equilibrium Potential And Exchange Current Density, Bala S. Haran, Branko N. Popov, Ralph E. White Jan 1998

Theoretical Analysis Of Metal Hydride Electrodes: Studies On Equilibrium Potential And Exchange Current Density, Bala S. Haran, Branko N. Popov, Ralph E. White

Faculty Publications

A theoretical model for the metal hydride electrode has been developed assuming that hydrogen diffusion in the alloy and charge-transfer at the surface control the discharge process. Theoretical equations for the dependence of equilibrium potential and exchange current density on the surface hydrogen concentration have been derived. These parameters have been used to correlate experimental data with the theoretical electrode discharge model. Analysis of both the experimental and theoretical discharge curves reveals a potential plateau determined by the magnitude of the interactions between the hydrogen in the alloy and the unhydrided metal. Neglecting these hydrogen-metal site interactions results in simulations …


A Nonisothermal Nickel‐Hydrogen Cell Model, Pauline De Vidts, Javier Delgado, B. Wu, D. M. See, K. Kosanovich, Ralph E. White Jan 1998

A Nonisothermal Nickel‐Hydrogen Cell Model, Pauline De Vidts, Javier Delgado, B. Wu, D. M. See, K. Kosanovich, Ralph E. White

Faculty Publications

No abstract provided.


The Role Of Oxygen At The Second Discharge Plateau Of Nickel Hydroxide, Sathya Motupally, Mukul Jain, Venkat Srinivasan, John W. Weidner Jan 1998

The Role Of Oxygen At The Second Discharge Plateau Of Nickel Hydroxide, Sathya Motupally, Mukul Jain, Venkat Srinivasan, John W. Weidner

Faculty Publications

It was shown that the appearance of a secondary discharge plateau approximately 400 mV below the primary plateau can result from the reduction of oxygen. During the galvanostatic discharge of planar nickel-hydroxide films at room temperature and in 3 weight percent KOH solutions, the second discharge plateau was observed only in the presence of dissolved oxygen in the electrolyte. When the solution was deoxygenated, no residual capacity could be extracted from the films even at low discharge rates or from overcharged films. In addition, the duration of the second plateau is inversely proportional to the square of the discharge current, …


Steady-State Modeling Of A Parallel-Plate Electrochemical Fluorination Reactor, Kamal Jha, Gerald L. Bauer, John W. Weidner Jan 1998

Steady-State Modeling Of A Parallel-Plate Electrochemical Fluorination Reactor, Kamal Jha, Gerald L. Bauer, John W. Weidner

Faculty Publications

A steady-state mathematical model of a parallel-plate reactor was developed for studying the electrochemical fluorination of organic compounds dissolved in anhydrous hydrogen fluoride. The model incorporates two-phase flow with differential material, energy, and pressure balances. Profiles of temperature, pressure, vapor volume fraction, and current density in the reactor are presented at two inlet temperatures to provide insight into the operation of the reactor. The effects of the inlet temperature, feed flow rate, and cell current on the cell pack voltage and current efficiency of the reactor are presented to determine problematic operating regions for the reactor. Optimum operating currents based …


The Effect Of Particle Size On The Discharge Performance Of A Nickel-Metal Hydride Cell, Jussi M. Heikonen, Harry J. Ploehn, Ralph E. White Jan 1998

The Effect Of Particle Size On The Discharge Performance Of A Nickel-Metal Hydride Cell, Jussi M. Heikonen, Harry J. Ploehn, Ralph E. White

Faculty Publications

We investigate the effect of particle size on the discharge performance of a nickel-metal hydride cell with a mathematical model. Electrodes with uniform as well as with nonuniform particle sizes are studied. With uniform particle size, the dependence of the particle-to-particle resistance on the particle size is taken into account. The optimal particle size depends on the discharge rate. Moreover, we show that under certain conditions it is advantageous to use a nonuniform particle size. In general, the higher the discharge current density, the more the particle size affects the electrode performance.


Measurement Of Thin Liquid Film Drainage Using A Novel High-Speed Impedance Analyzer, Kevin O. Hool, Robert C. Saunders, Harry J. Ploehn Jan 1998

Measurement Of Thin Liquid Film Drainage Using A Novel High-Speed Impedance Analyzer, Kevin O. Hool, Robert C. Saunders, Harry J. Ploehn

Faculty Publications

This work describes the design and implementation of a new instrument, called the thin film impedance analyzer, which measures the rate of drainage of thin oil films. The instrument forms an oil film by elevating a planar oil–water interface into a water drop hanging from a stainless steel capillary tube immersed in the oil. The instrument measures the magnitude of the impedance of the matter between the capillary tube and a screen electrode immersed in the lower water phase. Under appropriate conditions, the capacitance of the oil film dominates the impedance. The instrument records the increase in the magnitude of …


Evaluation Of Ch4/Nox Reduced Mechanisms Used For Modeling Lean Premixed Turbulent Combustion Of Natural Gas, Hemant P. Mallampalli, Thomas H. Fletcher, J Y. Chen Jan 1998

Evaluation Of Ch4/Nox Reduced Mechanisms Used For Modeling Lean Premixed Turbulent Combustion Of Natural Gas, Hemant P. Mallampalli, Thomas H. Fletcher, J Y. Chen

Faculty Publications

This study has identified useful reduced kinetic schemes that can be used in comprehensive multi-dimensional gas-turbine combustor models. Reduced mechanisms lessen computational cost and possess the capability to accurately predict the overall flame structure, including gas temperatures and key intermediate species such as CH4, CO and NOx. In this study, four-new global mechanisms with 5, 6, 7, and 9 steps based on the full GRI 2.11 mechanism, were developed and evaluated for their potential to model natural-gas chemistry (including NOx chemistry) in gas turbine combustors. These new reduced mechanisms were optimized to model the high …


Modeling Soot Derived From Pulverized Coal, Alexander L. Brown, Thomas H. Fletcher Jan 1998

Modeling Soot Derived From Pulverized Coal, Alexander L. Brown, Thomas H. Fletcher

Faculty Publications

A semiempirical model has been developed for predicting coal-derived soot. The main feature of the model is a transport equation for soot mass fraction. Tar prediction options include either an empirical or a transport equation approach, which directly impacts the source term for soot formation. Also, the number of soot particles per unit mass of gas may be calculated using either a transport equation or an assumed average. Kinetics are based on Arrhenius rates taken from published measurements. Radiative properties are calculated as a function of averaged optical constants, predicted gas temperatures, predicted gas densities, and the soot mass fractions. …


A Novel Laboratory Course On Advanced Chemical Engineering Experiments, Jochen A. Lauterbach, S. White, X. Lui, G. M. Bodner, W. N. Delgass Oct 1997

A Novel Laboratory Course On Advanced Chemical Engineering Experiments, Jochen A. Lauterbach, S. White, X. Lui, G. M. Bodner, W. N. Delgass

Faculty Publications

The chemical engineering curriculum in the United States has trained generations of technical experts who have successfully optimized chemical processes and products once they entered the chemical industry. The U.S. chemical industry, however, has entered a critical stage in which it must be able to create new and differentiated value through technical innovations that arc essential for long-term survival. This innovation process will require new skills that go far beyond the traditional expertise for the optimization of tasks possessed by young chemical engineers. The innovators must be able to identify new opportunities, explore the boundaries of technology, evaluate critical issues, …


Effect Of Temperature On Wetting Angle, Guna S. Selvaduray, R. Brindos Jul 1997

Effect Of Temperature On Wetting Angle, Guna S. Selvaduray, R. Brindos

Faculty Publications

No abstract provided.


Predicting The Viscosity Of Alkanes Using Nonequilibrium Molecular Dynamics: Evaluation Of Intermolecular Potential Models, Richard L. Rowley, William Allen Jun 1997

Predicting The Viscosity Of Alkanes Using Nonequilibrium Molecular Dynamics: Evaluation Of Intermolecular Potential Models, Richard L. Rowley, William Allen

Faculty Publications

Nonequilibrium molecular dynamics (NEMD) viscosity simulations of branched and linear alkanes at liquid densities were performed using both united-atom (UA) and all-atom (AA) intermolecular potential models in order to study the relative efficacy of the models in predicting fluid viscosity. Both models were used in conjunction with fixed bond lengths and bond angles, but different torsional potentials were investigated. The commonly used Ryckaert—Bellemans intermolecular potential model, which accurately predicts viscosities for short straight-chain alkanes, produced values for branched and long-chain alkanes that were significantly below experimental values. Likewise, a more complex UA model that uses transferrable site potentials and is …


Effects Of Monomer Structure Ontheir Organization And Polymerizationin A Smectic Liquid Crystal, C. Allan Guymon, Erik N. Hoggan, Noal A. Clark, Thomas P. Rieker, David M. Walba, Christopher N. Bowman Jan 1997

Effects Of Monomer Structure Ontheir Organization And Polymerizationin A Smectic Liquid Crystal, C. Allan Guymon, Erik N. Hoggan, Noal A. Clark, Thomas P. Rieker, David M. Walba, Christopher N. Bowman

Faculty Publications

Photopolymerizable diacrylate monomers dissolved in fluid-layer smectic A and smectic C liquid crystal (LC) hosts exhibited significant spatial segregation and orientation that depend strongly on monomer structure. Small, flexible monomers such as 1,6-hexanediol diacrylate (HDDA) oriented parallel to the smectic layers and intercalated, whereas rod-shaped mesogen-like monomers such as 1,4-di-(4-(6-acryloyloxyhexyloxy)benzoyloxy)-2-methylbenzene (C6M) oriented normal to the smectic layers and collected within them. Such spatial segregation caused by the smectic layering dramatically enhanced photopolymerization rates; for HDDA, termination rates were reduced, whereas for C6M, both the termination and propagation rates were increased. These polymerization precursor structures suggest novel materials-design paradigms for gel …


Release Of Inorganic Material During Coal Devolatilization, Larry L. Baxter, Reginald E. Mitchell, Thomas H. Fletcher Jan 1997

Release Of Inorganic Material During Coal Devolatilization, Larry L. Baxter, Reginald E. Mitchell, Thomas H. Fletcher

Faculty Publications

Experimental results presented in this paper indicate that coal devolatilization products convectively remove a fraction of the nonvolatile components of inorganic material atomically dispersed in the coal matrix. Results from three facilities burning six different coals illustrate this mechanism of ash transformation and release from coal particles. Titanium is chosen to illustrate this type of mass release from coal particles on the basis of its low volatility and mode of occurrence in the coal. During moderate rates of devolatilization (104 K/s heating rate), no significant loss of titanium is noted. At more rapid rates of heating/devolatilization (105 K/s) …


Soot In Coal Combustion Systems, Thomas H. Fletcher, Jinliang Ma, Jim Rigby, Alexander L. Brown, Brent W. Webb Jan 1997

Soot In Coal Combustion Systems, Thomas H. Fletcher, Jinliang Ma, Jim Rigby, Alexander L. Brown, Brent W. Webb

Faculty Publications

Soot is generated from coal when volatile matter, tar in particular, undergoes secondary reactions at high temperatures. A description of soot in coal flames allows better calculations of radiative transfer and temperatures in near-burner regions, which in turn allows more accurate predictions of NOx formation in coal-fired furnaces. Experiments are reviewed that examine the formation, agglomeration and properties of coal-derived soot, including pyrolysis experiments and combustion experiments. This review includes the types of experiments performed, the soot yields obtained, the size of the soot particles and agglomerates, the optical properties of soot, the relationship between coal-derived soot and soot …


Ellipsometric And Raman Spectroscopic Study Of Thermally Formed Films On Titanium, E. Hristova, Lj. Arsov, Branko N. Popov, Ralph E. White Jan 1997

Ellipsometric And Raman Spectroscopic Study Of Thermally Formed Films On Titanium, E. Hristova, Lj. Arsov, Branko N. Popov, Ralph E. White

Faculty Publications

Thermal films on titanium surfaces were formed by heating titanium samples in air at atmospheric pressure. The optical constants, thickness, and structure of the formed films at various temperatures and times of heating were investigated by ellipsometry and Raman spectroscopy. The complex index of refraction and the thickness of generated films were determined by comparing the experimental loci and obtained by ellipsometric measurements with theoretical computed vs. curves. It was found that the thickness in homogeneity and porosity of formed films increase with increasing temperature and the duration of the thermal treatment. Beyond a certain critical temperature, the appearance of …


The Effects Of Organic Compounds On Inhibition Of Hydrogen Permeation Through A Mild Steel Membrane, H. A. Duarte, D. M. See, Branko N. Popov, Ralph E. White Jan 1997

The Effects Of Organic Compounds On Inhibition Of Hydrogen Permeation Through A Mild Steel Membrane, H. A. Duarte, D. M. See, Branko N. Popov, Ralph E. White

Faculty Publications

The effectiveness of 5-(4-pyridyl)-2,7-nonadiene, and 1 phenyl-2-propyn-ol (PP) on inhibition of the hydrogen evolution reaction on a 1010 steel membrane and on the degree of hydrogen ingress into the membrane was determined. Hydrogen evolution rates and permeation currents were monitored as a function of time at different applied potentials. In the presence of 0.5 g/liter PP in the electrolyte, the hydrogen discharge and permeation current density were inhibited by 98 and95%, respectively.


Governing Equations For Transport In Porous Electrodes, Pauline De Vidts, Ralph E. White Jan 1997

Governing Equations For Transport In Porous Electrodes, Pauline De Vidts, Ralph E. White

Faculty Publications

No abstract provided.


Mathematical Modeling Of Proton‐Exchange‐Membrane Fuel‐Cell Stacks, Dhanwa Thirumalai, Ralph E. White Jan 1997

Mathematical Modeling Of Proton‐Exchange‐Membrane Fuel‐Cell Stacks, Dhanwa Thirumalai, Ralph E. White

Faculty Publications

No abstract provided.