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Economic Benefits, Carbon Dioxide (CO2) Emissions Reductions, and Water Conservation Benefits from 1,000 Megawatts (MW) of New Wind Power in New Mexico (Fact Sheet) (open access)

Economic Benefits, Carbon Dioxide (CO2) Emissions Reductions, and Water Conservation Benefits from 1,000 Megawatts (MW) of New Wind Power in New Mexico (Fact Sheet)

The U.S. Department of Energy?s Wind Powering America Program is committed to educating state-level policymakers and other stakeholders about the economic, CO2 emissions, and water conservation impacts of wind power. This analysis highlights the expected impacts of 1000 MW of wind power in New Mexico. Although construction and operation of 1000 MW of wind power is a significant effort, six states have already reached the 1000-MW mark. We forecast the cumulative economic benefits from 1000 MW of development in New Mexico to be $1.1 billion, annual CO2 reductions are estimated at 2.6 million tons, and annual water savings are 1,117 million gallons.
Date: October 1, 2008
Creator: unknown
Object Type: Report
System: The UNT Digital Library
Technical Report - Final report (open access)

Technical Report - Final report

This project was a collaborative effort between Dr Teresa Burns and Dr John Larese to study the physisorption of polar molecules on ionic substrates. The work will be completed at both Coastal Carolina University and Brookhaven National Laboratory. The goals of the research are: 1) to provide detailed thermodynamic information about dipolar molecules adsorbed on ionic substrates, critical to accurately modeling the systems of interest using a spin-1 Ising model; 2) to study the structure of the adsorbed layer from the gas phase, experimentally verifying the application of the model to these systems; 3) to extend the modeling studies and structural measurements to systems adsorbed from the liquid phase. The systems will be studied using thermodynamic techniques, e.g., adsorption isotherm both from the gas and liquid phase, and x-ray structural measurements. This project will strengthen the physical science research efforts at CCU, and hence in South Carolina.
Date: October 30, 2008
Creator: Burns, Teresa
Object Type: Report
System: The UNT Digital Library
Abstract: Air, Thermal and Water Management for PEM Fuel Cell Systems (open access)

Abstract: Air, Thermal and Water Management for PEM Fuel Cell Systems

PEM fuel cells are excellent candidates for transportation applications due to their high efficiencies. PEM fuel cell Balance of Plant (BOP) components, such as air, thermal, and water management sub-systems, can have a significant effect on the overall system performance, but have traditionally not been addressed in research and development efforts. Recognizing this, the U.S. Department of Energy and Honeywell International Inc. are funding an effort that emphasizes the integration and optimization of air, thermal and water management sub-systems. This effort is one of the major elements to assist the fuel cell system developers and original equipment manufacturers to achieve the goal of an affordable and efficient power system for transportation applications. Past work consisted of: (1) Analysis, design, and fabrication of a motor driven turbocompressor. (2) A systematic trade study to select the most promising water and thermal management systems from five different concepts (absorbent wheel humidifier, gas to gas membrane humidifier, porous metal foam humidifier, cathode recycle compressor, and water injection pump.) This presentation will discuss progress made in the research and development of air, water and thermal management sub-systems for PEM fuel cell systems in transportation applications. More specifically, the presentation will discuss: (1) Progress of the …
Date: October 1, 2008
Creator: Mirza, Mark K. Gee Zia
Object Type: Article
System: The UNT Digital Library
Addendum to the Streamlined Approach for Environmental Restoration Closure Report for Corrective Action Unit 454: Historical Undrground Storage Tank Release Sites, Nevada Test Site, Nevada, Revision 0 (open access)

Addendum to the Streamlined Approach for Environmental Restoration Closure Report for Corrective Action Unit 454: Historical Undrground Storage Tank Release Sites, Nevada Test Site, Nevada, Revision 0

This document constitutes an addendum to the April 1998, Streamlined Approach for Environmental Restoration Closure Report for Corrective Action Unit 454: Historical Underground Storage Tank Release Sites as described in the document Recommendations and Justifications for Modifications for Use Restrictions Established under the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office Federal Facility Agreement and Consent Order (UR Modification document) dated February 2008. The UR Modification document was approved by NDEP on February 26, 2008. The approval of the UR Modification document constituted approval of each of the recommended UR modifications. In conformance with the UR Modification document, this addendum consists of: • This cover page that refers the reader to the UR Modification document for additional information • The cover and signature pages of the UR Modification document • The NDEP approval letter • The corresponding section of the UR Modification document This addendum provides the documentation justifying the cancellation of the UR for CAS 12-25-09, Spill 960722-02 (from UST 12-B-3). This UR was established as part of a Federal Facility Agreement and Consent Order (FFACO) corrective action and is based on the presence of contaminants at concentrations greater than the action levels established at the …
Date: October 1, 2008
Creator: Kidman, Lynn
Object Type: Report
System: The UNT Digital Library
Effect of Background Emissivity on Gas Detection in Thermal Hyperspectral Imagery (open access)

Effect of Background Emissivity on Gas Detection in Thermal Hyperspectral Imagery

Detecting and identifying weak gaseous plumes using thermal imaging data is complicated by many factors. These include variability due to atmosphere, ground and plume temper- ature, and background clutter. This paper presents an analysis of one formulation of the physics-based radiance model, which describes at-sensor observed radiance. The background emissivity and plume/ground temperatures are isolated, and their effects on net chemical signal are described. This analysis shows that the plume’s physical state, emission or absorption, is directly dependent on the background emissivity. It then describes what conditions on the background emissivity have inhibiting effects on the net chemical signal. These claims are illustrated by analyzing synthetic hyperspectral imaging data with the Adaptive Matched Filter using four chemicals and three distinct background emissivities. Two chemicals (Carbontetrachloride and Tetraflourosilane) in the analysis had a very strong relationship with the background emissivities: they exhibited absorbance over a small range of wavenumbers and the background emissivities showed a consistent ordering at these wavenumbers. Analysis of simulated hyperspectral images containing these chemicals showed complete agreement with the analysis of the physics-based model that described when the background emissivities would have inhibiting effects on gas detection. The other chemicals considered (Ammonia and Tributylphosphate) exhibited very complex …
Date: October 2, 2008
Creator: Walsh, Stephen J.; Tardiff, Mark F.; Chilton, Lawrence K. & Metoyer, Candace N.
Object Type: Report
System: The UNT Digital Library
ACRF Instrumentation Status: New, Current, and Future - September 2008 (open access)

ACRF Instrumentation Status: New, Current, and Future - September 2008

The purpose of this report is to provide a concise but comprehensive overview of Atmospheric Radiation Measurement Climate Research Facility instrumentation status. The report is divided into the following five sections: (1) new instrumentation in the process of being acquired and deployed, (2) field campaigns, (3) existing instrumentation and progress on improvements or upgrades, (4) proposed future instrumentation, and (5) Small Business Innovation Research instrument development.
Date: October 15, 2008
Creator: Voyles, J. W.
Object Type: Report
System: The UNT Digital Library
A THERMAL MODEL OF THE IMMOBILIZATION OF LOW-LEVEL RADIOACTIVE WASTE AS GROUT IN CONCRETE VAULTS (open access)

A THERMAL MODEL OF THE IMMOBILIZATION OF LOW-LEVEL RADIOACTIVE WASTE AS GROUT IN CONCRETE VAULTS

Salt solution will be mixed with cement and flyash/slag to form a grout which will be immobilized in above ground concrete vaults. The curing process is exothermic, and a transient thermal model of the pouring and curing process is herein described. A peak temperature limit of 85 C for the curing grout restricts the rate at which it can be poured into a vault. The model is used to optimize the pouring.
Date: October 27, 2008
Creator: Shadday, M
Object Type: Article
System: The UNT Digital Library
Addendum to the Closure Report for Corrective Action Unit 394: Areas 12, 18, and 29 Spill/Release Sites Nevada Test Site, Nevada, Revision 0 (open access)

Addendum to the Closure Report for Corrective Action Unit 394: Areas 12, 18, and 29 Spill/Release Sites Nevada Test Site, Nevada, Revision 0

This document constitutes an addendum to the September 2003, Closure Report for Corrective Action Unit 394: Areas 12, 18, and 29 Spill/Release Sites as described in the document Recommendations and Justifications for Modifications for Use Restrictions Established under the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office Federal Facility Agreement and Consent Order (UR Modification document) dated February 2008. The UR Modification document was approved by NDEP on February 26, 2008. The approval of the UR Modification document constituted approval of each of the recommended UR modifications. In conformance with the UR Modification document, this addendum consists of: • This cover page that refers the reader to the UR Modification document for additional information • The cover and signature pages of the UR Modification document • The NDEP approval letter • The corresponding section of the UR Modification document This addendum provides the documentation justifying the cancellation of the URs for: • CAS 12-25-04, UST 12-16-2 Waste Oil Release • CAS 18-25-01, Oil Spills • CAS 18-25-02, Oil Spills • CAS 18-25-03, Oil Spill • CAS 29-44-01, Fuel Spill These URs were established as part of Federal Facility Agreement and Consent Order (FFACO) corrective actions and were …
Date: October 1, 2008
Creator: Kidman, Lynn
Object Type: Report
System: The UNT Digital Library
Calendar Year 2007 Program Benefits for ENERGY STAR Labeled Products (open access)

Calendar Year 2007 Program Benefits for ENERGY STAR Labeled Products

ENERGY STAR is a voluntary energy efficiency-labeling program operated jointly by the United States Department of Energy and the United States Environmental Protection Agency (US EPA). Since the program inception in 1992, ENERGY STAR has become a leading international brand for energy efficient products. ENERGY STAR's central role in the development of regional, national, and international energy programs necessitates an open process whereby its program achievements to date as well as projected future savings are shared with committed stakeholders. Through 2007, the program saved 7.1 Quads of primary energy and avoided 128 MtC equivalent. The forecast shows that the program is expected to save 21.2 Quads of primary energy and avoid 375 MtC equivalent over the period 2008-2015. The sensitivity analysis bounds the best estimate of carbon avoided between 84 MtC and 172 MtC (1993 to 2007) and between 243 MtC and 519 MtC (2008 to 2015).
Date: October 31, 2008
Creator: Sanchez, Marla Christine; Homan, Gregory & Brown, Richard
Object Type: Report
System: The UNT Digital Library
Computational investigation of noble gas adsorption and separation by nanoporous materials. (open access)

Computational investigation of noble gas adsorption and separation by nanoporous materials.

Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material's ability to selectively adsorb Xe and Kr atoms when present in trace amounts in atmospheric air samples. These preliminary results suggest that Cu-BTC may be an ideal candidate for the pre-concentration of noble gases from air samples. Additional simulations and experiments are needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.
Date: October 1, 2008
Creator: Allendorf, Mark D. (Sandia National Laboratories, Livermore, CA); Sanders, Joseph C. & Greathouse, Jeffery A.
Object Type: Report
System: The UNT Digital Library
Advanced Cast Austenitic Stainless Steels for High Temperature Components (open access)

Advanced Cast Austenitic Stainless Steels for High Temperature Components

In July of 2002, a Cooperative Research and Development Agreement (CRADA) was undertaken between Oak Ridge National Laboratory (ORNL) and Caterpillar, Inc. (Caterpillar Technical Center) to develop and commercialize new cast stainless steels invented and initially tested on a prior CRADA. This CRADA is a direct follow-on project to CRADA ORNL-99-0533 for diesel engine exhaust component and gas turbine engine structural component applications. The goal of this new CRADA was to develop and commercialize the newly discovered cast stainless steels (primarily CF8C-Plus) with improved performance and reliability, as lower-cost upgrade alternatives to more costly cast Ni-based superalloys.
Date: October 9, 2008
Creator: Maziasz, P. J.; Shingledecker, J. P.; Evans, N. D. & Pollard, M. J.
Object Type: Report
System: The UNT Digital Library
Scintillation and Luminescence Properties of Undoped and Cerium-doped LiGdCl4 and NaGdCl4 (open access)

Scintillation and Luminescence Properties of Undoped and Cerium-doped LiGdCl4 and NaGdCl4

We report the scintillation properties of the undoped and cerium-doped variations of LiGdCl4 and NaGdCl4. Powder samples of these materials exhibit significant scintillation under X-rays. The samples were synthesized by solid-state methods from a 1:1 molar ratio of lithium or sodium chloride and gadolinium chloride. Cerium trichloride was used as the dopant. The physical, optical, and scintillation properties of these materials were analyzed by powder X-ray diffraction, photoluminescence, X-ray excited luminescence, and pulsed X-ray luminosity measurements. Increases in light yields are observed as the concentration of cerium increases. The highest light yields occurred at 20 percent cerium doping for both compounds. At larger concentrations neither compound formed, indicating a breakdown of the lattice with the addition of large amounts of cerium cations. At 20 percent cerium, LiGdCl4 and NaGdCl4 display scintillation light 3.6 times and 2.2 times the light yield of the reference material, YAlO3:Ce3+, respectively. Both emit in the ranges of 340 ? 350 nm and 365 - 370 nm and display multiexponential decays with cerium-like decay components at 33 ns (LiGdCl4:Ce) and 26 ns (NaGdCl4:Ce).
Date: October 5, 2008
Creator: Porter-Chapman, Yetta D.; Bourret-Courchesne, Edith D.; Bizarri, Gregory; Weber, Marvin J. & Derenzo, Stephen E.
Object Type: Article
System: The UNT Digital Library
Characterizing the nano and micro structure of concrete to improve its durability (open access)

Characterizing the nano and micro structure of concrete to improve its durability

New and advanced methodologies have been developed to characterize the nano and microstructure of cement paste and concrete exposed to aggressive environments. High resolution full-field soft X-ray imaging in the water window is providing new insight on the nano scale of the cement hydration process, which leads to a nano-optimization of cement-based systems. Hard X-ray microtomography images on ice inside cement paste and cracking caused by the alkali-silica reaction (ASR) enables three-dimensional structural identification. The potential of neutron diffraction to determine reactive aggregates by measuring their residual strains and preferred orientation is studied. Results of experiments using these tools will be shown on this paper.
Date: October 22, 2008
Creator: Monteiro, P. J. M.; Kirchheim, A. P.; Chae, S.; Fischer, P.; MacDowell, A. A.; Schaible, E. et al.
Object Type: Article
System: The UNT Digital Library
CONSTRAINT EFFECT IN FRACTURE WHAT IS IT (open access)

CONSTRAINT EFFECT IN FRACTURE WHAT IS IT

The meaning of the phrase 'constraint effect in fracture' has changed in the past two decades from 'contained plasticity' to a broader description of 'dependence of fracture toughness value on geometry of test specimen or structure'. This paper will first elucidate the fundamental mechanics reasons for the apparent 'constraint effects in fracture', followed by outlining a straightforward approach to overcoming this problem in both brittle (elastic) and ductile (elastic-plastic) fracture. It is concluded by discussing the major difference in constraint effect on fracture event in elastic and elastic-plastic materials.
Date: October 29, 2008
Creator: Lam, P & Prof. Yuh J. Chao, P
Object Type: Article
System: The UNT Digital Library
Remaining Sites Verification Package for the 100-F-26:9, 1607-F2 Sanitary Sewer Pipelines, Waste Site Reclassification Form 2008-029 (open access)

Remaining Sites Verification Package for the 100-F-26:9, 1607-F2 Sanitary Sewer Pipelines, Waste Site Reclassification Form 2008-029

The 100-F-26:9 underground pipeline subsite consists of the sanitary sewers servicing the 105-F, 108-F, 184-F, 185-F, and 190-F buildings, and the 1700-F administration and service buildings (1704-F, 1707-F, 1707-FA, 1713-F, 1717-F, 1719-F, and 1722-F). In accordance with this evaluation, the confirmatory and verification sampling results support a reclassification of this site to Interim Closed Out. The current site conditions achieve the remedial action objectives and the corresponding remedial action goals established in the Remaining Sites ROD. The results of verification sampling show that residual contaminant concentrations do not preclude any future uses and allow for unrestricted use of shallow zone soils. The results also demonstrate that residual contaminant concentrations are protective of groundwater and the Columbia River.
Date: October 29, 2008
Creator: Capron, J. M.
Object Type: Report
System: The UNT Digital Library
Top Quark Physics (open access)

Top Quark Physics

We review the prospects for studies of the top quark at the LHC.
Date: October 1, 2008
Creator: Varnes, Erich W.
Object Type: Article
System: The UNT Digital Library
Target design optimization for an electron accelerator driven subcritical facility with circular and square beam profiles. (open access)

Target design optimization for an electron accelerator driven subcritical facility with circular and square beam profiles.

A subcritical facility driven by an electron accelerator is planned at the Kharkov Institute of Physics and Technology (KIPT) in Ukraine for medical isotope production, materials research, training, and education. The conceptual design of the facility is being pursued through collaborations between ANL and KIPT. As part of the design effort, the high-fidelity analyses of various target options are performed with formulations to reflect the realistic configuration and the three dimensional geometry of each design. This report summarizes the results of target design optimization studies for electron beams with two different beam profiles. The target design optimization is performed via the sequential neutronic, thermal-hydraulic, and structural analyses for a comprehensive assessment of each configuration. First, a target CAD model is developed with proper emphasis on manufacturability to provide a basis for separate but consistent models for subsequent neutronic, thermal-hydraulic, and structural analyses. The optimizations are pursued for maximizing the neutron yield, streamlining the flow field to avoid hotspots, and minimizing the thermal stresses to increase the durability. In addition to general geometric modifications, the inlet/outlet channel configurations, target plate partitioning schemes, flow manipulations and rates, electron beam diameter/width options, and cladding material choices are included in the design optimizations. The …
Date: October 30, 2008
Creator: Gohar, M. Y. A; Sofu, T.; Zhong, Z.; Belch, H.; Naberezhnev, D. & Division, Nuclear Engineering
Object Type: Report
System: The UNT Digital Library
Very Large System Dynamics Models - Lessons Learned (open access)

Very Large System Dynamics Models - Lessons Learned

This paper provides lessons learned from developing several large system dynamics (SD) models. System dynamics modeling practice emphasize the need to keep models small so that they are manageable and understandable. This practice is generally reasonable and prudent; however, there are times that large SD models are necessary. This paper outlines two large SD projects that were done at two Department of Energy National Laboratories, the Idaho National Laboratory and Sandia National Laboratories. This paper summarizes the models and then discusses some of the valuable lessons learned during these two modeling efforts.
Date: October 1, 2008
Creator: Jacobson, Jacob J. & Malczynski, Leonard
Object Type: Article
System: The UNT Digital Library
Recent Searches for Exotic Physics at the BaBar/PEP-II B-factory (open access)

Recent Searches for Exotic Physics at the BaBar/PEP-II B-factory

I present three recent results from searches for exotic physics at the BABAR/PEP-II B-factory. These results span many of the samples produced at the B-factory, including B mesons, {tau} leptons, and {Upsilon}(3S) mesons. We have searched for CPT-violation in B{sup 0} mixing and find no significant deviation from the no-violation hypothesis. We have also searched for lepton-flavor-violating decays of the {tau} using {tau}{sup -} {yields} {omega}{ell}{sup -} and {tau}{sup -} {yields} {ell}{sup -}{ell}{sup +}{ell}{sup -} and their charge conjugates. We find no evidence for these processes and set upper limits on their branching fractions. Finally, we have searched for a low-mass Higgs boson in the decay {Upsilon}(3S) {yields} {gamma}A{sup 0}, where the Higgs decays invisibly. We find no evidence for such a decay and set upper limits across a range of possible Higgs masses.
Date: October 22, 2008
Creator: Sekula, Stephen Jacob
Object Type: Article
System: The UNT Digital Library
Multiple-code simulation study of the long-term EDZ evolution of geological nuclear waste repositories (open access)

Multiple-code simulation study of the long-term EDZ evolution of geological nuclear waste repositories

This simulation study shows how widely different model approaches can be adapted to model the evolution of the excavation disturbed zone (EDZ) around a heated nuclear waste emplacement drift in fractured rock. The study includes modeling of coupled thermal-hydrological-mechanical (THM) processes, with simplified consideration of chemical coupling in terms of time-dependent strength degradation or subcritical crack growth. The different model approaches applied in this study include boundary element, finite element, finite difference, particle mechanics, and elastoplastic cellular automata methods. The simulation results indicate that thermally induced differential stresses near the top of the emplacement drift may cause progressive failure and permeability changes during the first 100 years (i.e., after emplacement and drift closure). Moreover, the results indicate that time-dependent mechanical changes may play only a small role during the first 100 years of increasing temperature and thermal stress, whereas such time-dependency is insignificant after peak temperature, because decreasing thermal stress.
Date: October 23, 2008
Creator: Rutqvist, J.; Backstrom, A.; Chijimatsu, M.; Feng, X. T.; Pan, P. Z.; Hudson, J. et al.
Object Type: Article
System: The UNT Digital Library
Approximating conductive ellipsoid inductive responses using static quadrupole moments (open access)

Approximating conductive ellipsoid inductive responses using static quadrupole moments

Smith and Morrison (2006) developed an approximation for the inductive response of conducting magnetic (permeable) spheroids (e.g., steel spheroids) based on the inductive response of conducting magnetic spheres of related dimensions. Spheroids are axially symmetric objects with elliptical cross-sections along the axis of symmetry and circular cross sections perpendicular to the axis of symmetry. Spheroids are useful as an approximation to the shapes of unexploded ordnance (UXO) for approximating their responses. Ellipsoids are more general objects with three orthogonal principal axes, with elliptical cross sections along planes normal to the axes. Ellipsoids reduce to spheroids in the limiting case of ellipsoids with cross-sections that are in fact circles along planes normal to one axis. Parametrizing the inductive response of unknown objects in terms of the response of an ellipsoid is useful as it allows fitting responses of objects with no axis of symmetry, in addition to fitting the responses of axially symmetric objects. It is thus more appropriate for fitting the responses of metal scrap to be distinguished electromagnetically from unexploded ordnance. Here the method of Smith and Morrison (2006) is generalized to the case of conductive magnetic ellipsoids, and a simplified form used to parametrize the inductive response of …
Date: October 1, 2008
Creator: Smith, J. Torquil
Object Type: Report
System: The UNT Digital Library
Experimental and Numerical Investigation of Flows in Expanding Channels (open access)

Experimental and Numerical Investigation of Flows in Expanding Channels

We present an experimental realization of the classical Jeffery-Hamel flows inside a wedge-shaped channel. We compare the measured velocity fields with the predictions of Jeffery-Hamel theory. A detailed experimental study of bifurcation diagrams for the solutions reveals the absolute stability of the pure outflow solution and an interesting hysteretic structure for bifurcations. We also observe a multiple vortex flow regime predicted earlier numerically and analytically. Experimental studies of the stability of the flow to perturbations at the channel exit are also conducted.
Date: October 24, 2008
Creator: Vorobieff, Peter & Putkaradze, Vakhtang
Object Type: Report
System: The UNT Digital Library
Distributed micro-releases of bioterror pathogens : threat characterizations and epidemiology from uncertain patient observables. (open access)

Distributed micro-releases of bioterror pathogens : threat characterizations and epidemiology from uncertain patient observables.

Terrorist attacks using an aerosolized pathogen preparation have gained credibility as a national security concern since the anthrax attacks of 2001. The ability to characterize the parameters of such attacks, i.e., to estimate the number of people infected, the time of infection, the average dose received, and the rate of disease spread in contemporary American society (for contagious diseases), is important when planning a medical response. For non-contagious diseases, we address the characterization problem by formulating a Bayesian inverse problem predicated on a short time-series of diagnosed patients exhibiting symptoms. To keep the approach relevant for response planning, we limit ourselves to 3.5 days of data. In computational tests performed for anthrax, we usually find these observation windows sufficient, especially if the outbreak model employed in the inverse problem is accurate. For contagious diseases, we formulated a Bayesian inversion technique to infer both pathogenic transmissibility and the social network from outbreak observations, ensuring that the two determinants of spreading are identified separately. We tested this technique on data collected from a 1967 smallpox epidemic in Abakaliki, Nigeria. We inferred, probabilistically, different transmissibilities in the structured Abakaliki population, the social network, and the chain of transmission. Finally, we developed an individual-based …
Date: October 1, 2008
Creator: Wolf, Michael M. (University of Illinois, Urbana-Champaign, Urbana, IL); Marzouk, Youssef M.; Adams, Brian M.; Devine, Karen Dragon; Ray, Jaideep & Najm, Habib N.
Object Type: Report
System: The UNT Digital Library
Theoretical Studies in Heterogenous Catalysis: Towards a Rational Design of Novel Catalysts for Hydrodesulfurization and Hydrogen Production (open access)

Theoretical Studies in Heterogenous Catalysis: Towards a Rational Design of Novel Catalysts for Hydrodesulfurization and Hydrogen Production

Traditionally, knowledge in heterogeneous catalysis has come through empirical research. Nowadays, there is a clear interest to change this since millions of dollars in products are generated every year in the chemical and petrochemical industries through catalytic processes. To obtain a fundamental knowledge of the factors that determine the activity of heterogeneous catalysts is a challenge for modern science since many of these systems are very complex in nature. In principle, when a molecule adsorbs on the surface of a heterogeneous catalyst, it can interact with a large number of bonding sites. It is known that the chemical properties of these bonding sites depend strongly on the chemical environment around them. Thus, there can be big variations in chemical reactivity when going from one region to another in the surface of a heterogeneous catalyst. A main objective is to understand how the structural and electronic properties of a surface affect the energetics for adsorption processes and the paths for dissociation and chemical reactions. In recent years, advances in instrumentation and experimental procedures have allowed a large series of detailed works on the surface chemistry of heterogeneous catalysts. In many cases, these experimental studies have shown interesting and unique phenomena. Theory …
Date: October 1, 2008
Creator: Rodriguez,J.A. & Liu, P.
Object Type: Book
System: The UNT Digital Library