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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

A multimedia adult literacy program: Combining NASA technology, instructional design theory, and authentic literacy concepts

For a number of years, the Software Technology Branch of the Information Systems Directorate has been involved in the application of cutting edge hardware and software technologies to instructional tasks related to NASA projects. The branch has developed intelligent computer aided training shells, instructional applications of virtual reality and multimedia, and computer-based instructional packages that use fuzzy logic for both instructional and diagnostic decision making. One outcome of the work on space-related technology-supported instruction has been the creation of a significant pool of human talent in the branch with current expertise on the cutting edges of instructional technologies. When the human talent is combined with advanced technologies for graphics, sound, video, CD-ROM, and high speed computing, the result is a powerful research and development group that both contributes to the applied foundations of instructional technology and creates effective instructional packages that take advantage of a range of advanced technologies. Several branch projects are currently underway that combine NASA-developed expertise to significant instructional problems in public education. The branch, for example, has developed intelligent computer aided software to help high school students learn physics and staff are currently working on a project to produce educational software for young children with language deficits. This report deals with another project, the adult literacy tutor. Unfortunately, while there are a number of computer-based instructional packages available for adult literacy instruction, most of them are based on the same instructional models that failed these students when they were in school. The teacher-centered, discrete skill and drill-oriented, instructional strategies, even when they are supported by color computer graphics and animation, that form the foundation for most of the computer-based literacy packages currently on the market may not be the most effective or most desirable way to use computer technology in literacy programs. This project is developing a series of instructional packages that are based on a different instructional model - authentic instruction. The instructional development model used to create these packages is also different. Instead of using the traditional five stage linear, sequential model based on behavioral learning theory, the project uses the recursive, reflective design and development model (R2D2) that is based on cognitive learning theory, particularly the social constructivism of Vygotsky, and an epistemology based on critical theory. Using alternative instructional and instructional development theories, the result of the summer faculty fellowship is LiteraCity, a multimedia adult literacy instructional package that is a simulation of finding and applying for a job. The program, which is about 120 megabytes, is distributed on CD-ROM.

Willis, Jerry W.↗
DOE OSTI2018

Data-Enabled Building Energy Savings (D-E BES)

Building sector energy consumption represents a significant fraction of the overall energy consumption in urban communities. While there has been increasing focus on the development of smart environments to support energy savings in urban commercial buildings, the development of smart environments for the residential sector has been less common. Instead, urban residential energy-saving efforts have focused on improving a building's physical infrastructure, introducing energy-saving appliances, and motivating residents to adopt energy conservation practices. Herein this paper illustrates that creating an affinity between a building resident's thermal preferences and a building apartment's unregulated thermal environment represents an alternative means of generating an energy-efficient environment for multi-family, residential buildings. Two years of 15-min interval summer data, obtained from smart cyber-physical systems installed in 310 apartments across two New York City buildings, is used to develop data-enabled (D-E) models of resident thermal preference and unregulated apartment temperatures. Both of these models use a linear mixed-effects approach. The alignment of optimal resident-apartment pairs is then formulated as an integer-programming problem to explore the building energy saving (BES) potential associated with minimizing the difference between unregulated apartment temperature and the residents' thermal preference based on summer cooling loads. The work shows that the energy saving potential vary with a building's physical characteristics as well as the variation in residents' thermal preferences. The work further demonstrates that both the unregulated temperature and the resident's preferred temperature in a given apartment are not only affected by outside temperature and external relative humidity, but also strongly affected by the apartment's geographic orientation. For the specific buildings considered, up to 28% cooling energy saving is possible with full alignment. The paper provides all building monitoring data as an open source data set.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2002

Institute for Scientific and Educational Technology (ISET)-Education, Research and Training Programs in Engineering and Sciences

The 'Institute for Scientific and Educational Technology' has been established to provide a mechanism through which universities and other research organizations may cooperate with one another and with different government agencies and industrial organizations to further and promote research, education, and training programs in science, engineering, and related fields. This effort has been undertaken consistent with the national vision to 'promote excellence in America s educational system through enhancing and expanding scientific and technological competence.' The specific programs are directed in promoting and achieving excellence for individuals at all levels (elementary and secondary schools, undergraduate and graduate education, and postdoctoral and faculty research). The program is consistent with the existing activities of the Institute for Computational and Applied Mechanics (ICAM) and the American Society for Engineering Education (ASEE) at NASA Langley Research Center (LaRC). The efforts will be directed to embark on other research, education, and training activities in various fields of engineering, scientific, and educational technologies. The specific objectives of the present program may be outlined briefly as follows: 1) Cooperate in the various research, education, and technology programs of the Office of Education at LaRC. 2) Develop procedures for interactions between precollege, college, and graduate students, and between faculty and students at all levels. 3) Direct efforts to increase the participation by women and minorities in educational programs at all levels. 4) Enhance existing activities of ICAM and ASEE in education, research, and training of graduate students and faculty. 5) Invite distinguished scholars as appropriate and consistent with ISET goals to spend their summers and/or sabbaticals at NASA Langley andor ODU and interact with different researchers and graduate students. Perform research and administrative activities as needed to carry out the above mentioned activities. 6) The implementation of various activities of the ISET programs is carried out through cooperative efforts between Old Dominion University (ODU) and the Office of Education at LaRC. At present, major efforts are directed on the following ISET Programs: ICAM Programs, Academic Programs, Educational Research, Outreach Programs, Educational Technology and Cooperative Programs. These programs are described in the following sections.

Tiwari, S. N.↗
DOE OSTI2019

Solar-Reflective “Cool” Walls: Benefits, Technologies, and Implementation

Raising the albedo (solar reflectance) of a building’s walls reduces unwanted solar heat gain in the cooling season. This saves electricity and lowers peak power demand by decreasing the need for air conditioning. It can also cool the outside air, which can mitigate the urban heat island effect and also improve air quality by slowing the reactions that produce smog. This project quantified the energy savings, peak demand reduction, urban cooling, and air quality improvements attainable from solar-reflective “cool” walls in California; collaborated with industry to assess the performance of existing cool-wall technologies, and to develop innovative cool-wall solutions; and worked with state and federal government agencies, utilities, and industry to create a cool-wall infrastructure, including application guidelines, a product rating program, incentives, and building code credits. Simulations indicate that cool walls provide annual energy savings, peak demand reduction, annual emission reduction, and summer heat island mitigation benefits comparable to those yielded by cool roofs, and are helpful across California and in most of the southern half of the United States (that is, in U.S. climate zones 1—4). Natural exposure trials conducted at three sites in California and another three sites across the United States indicate that cool-wall materials tend to stay clean and reflective. Significant advances were made in novel cool-wall technologies, such as fluorescent cool pigments that expand the color palette for cool-wall products. We prepared guidelines for the climate- and building-appropriate use of cool walls, convened a stakeholder workshop, and created a working group. Ongoing efforts seek to introduce or expand cool-wall provisions in building energy standards, green building programs, and energy efficiency incentive programs, and to develop a cool-wall product rating system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Solar-Reflective “Cool” Walls: Benefits, Technologies, and Implementation

Raising the albedo (solar reflectance) of a building’s walls reduces unwanted solar heat gain in the cooling season. This saves electricity and lowers peak power demand by decreasing the need for air conditioning. It can also cool the outside air, which can mitigate the urban heat island effect and also improve air quality by slowing the reactions that produce smog. This project quantified the energy savings, peak demand reduction, urban cooling, and air quality improvements attainable from solar-reflective “cool” walls in California; collaborated with industry to assess the performance of existing cool-wall technologies, and to develop innovative cool-wall solutions; and worked with state and federal government agencies, utilities, and industry to create a cool-wall infrastructure, including application guidelines, a product rating program, incentives, and building code credits. Simulations indicate that cool walls provide annual energy savings, peak demand reduction, annual emission reduction, and summer heat island mitigation benefits comparable to those yielded by cool roofs, and are helpful across California and in most of the southern half of the United States (that is, in U.S. climate zones 1—4). Natural exposure trials conducted at three sites in California and another three sites across the United States indicate that cool-wall materials tend to stay clean and reflective. Significant advances were made in novel cool-wall technologies, such as fluorescent cool pigments that expand the color palette for cool-wall products. We prepared guidelines for the climate- and building-appropriate use of cool walls, convened a stakeholder workshop, and created a working group. Ongoing efforts seek to introduce or expand cool-wall provisions in building energy standards, green building programs, and energy efficiency incentive programs, and to develop a cool-wall product rating system.

utility incentives↗
DOE OSTI2020

Peak Demand Savings from Efficiency: Opportunities and Practices [Slides]

Electricity systems are designed to meet peak demand - the maximum load during a specified period, typically in summer - even if that demand occurs only a few hours in a year. Yet most evaluations of electricity efficiency programs focus on reductions in annual energy use. However, these efficiency programs are also delivering peak demand savings at an affordable cost. A new study by the Department of Energy’s Lawrence Berkeley National Laboratory (Berkeley Lab) explores the program administrator (PA) cost - or the cost to implement an energy efficiency program to a utility or third party administrator - of saving peak demand through efficiency programs for electric utility customers. Berkeley Lab collected data on costs, annual energy savings, and peak demand savings for electricity efficiency programs for 52 utilities and other program administrators in 15 states between 2014 and 2018. The analysis focused on eight program types that represent 68% of the peak demand savings for the utilities and program administrators studied. The findings improve our understanding of which energy efficiency programs produce the most peak demand savings and their cost performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2011

My Summer Internship at Kennedy Space Center

During my summer internship at Kennedy Space Center, I worked on several projects with my mentor Grace Johnson in the Education Programs Office. My primary project was the CubeSat project in which my job was to help mentor Merritt Island High School students in the building of a CubeSat. CubeSats are picosatellites that are used to carry out auxiliary missions; they "piggy back" into orbit on launch vehicles launching primary missions. CubeSats come in the sizes of 1U (10 by 10 by 10 cm) 2U (1Ux2) and 3U (1Ux3). The Cube Sats are housed in a protective deploying device called a Poly Picosatellite Orbital Deplored (P-POD). I also participated in a Balloon Workshop with the MIHS students. This was an intense 4-day project in which we constructed a balloon satellite equipped with a camera whose main goal was to obtain video images of the curvature of the earth at high altitudes and relay it back down to our ground station. I also began developing my own science research program for minority serving institutions to be implemented when funding becomes available. In addition to the projects that I completed during my internship, I got the opportunity to go on various tours of the technological facilities here at Kennedy Space Center.

Philpott, Hobert Leon↗
NASA NTRS2015

Case Studies for the Statistical Design of Experiments Applied to Powered Rotor Wind Tunnel Tests

The application of statistical Design of Experiments (DOE) to helicopter wind tunnel testing was explored during two powered rotor wind tunnel entries during the summers of 2012 and 2013. These tests were performed jointly by the U.S. Army Aviation Development Directorate Joint Research Program Office and NASA Rotary Wing Project Office, currently the Revolutionary Vertical Lift Project, at NASA Langley Research Center located in Hampton, Virginia. Both entries were conducted in the 14- by 22-Foot Subsonic Tunnel with a small portion of the overall tests devoted to developing case studies of the DOE approach as it applies to powered rotor testing. A 16-47 times reduction in the number of data points required was estimated by comparing the DOE approach to conventional testing methods. The average error for the DOE surface response model for the OH-58F test was 0.95 percent and 4.06 percent for drag and download, respectively. The DOE surface response model of the Active Flow Control test captured the drag within 4.1 percent of measured data. The operational differences between the two testing approaches are identified, but did not prevent the safe operation of the powered rotor model throughout the DOE test matrices.

Overmeyer, Austin D.↗
NASA NTRS2023

Vertical Habitability Layout Studies and Neutral Buoyancy/Parabolic Flight Habitat Studies

In the Summer of 2013, the University of Maryland was selected for two projects under the NASA X-Hab 2014 program, administered by the National Space Grant Foundation: Vertical Habitability Layout Studies (XHab201406) and Neutral Buoyancy/Parabolic Flight Habitat Studies (XHab201407). This document, at the direction of the NASA Technical Monitor, comprises the final report for both of these contracts. Recognizing from the outset the mismatch between the desired scope of research activities under the contracts and the severely limited funding and duration, the University of Maryland leveraged the X-Hab support by integrating the programs into a number of academic classes throughout the 2013-2014 academic year. By far the most significant interaction was with the Department of Aerospace Engineering Senior capstone experience in spacecraft design sequence, ENAE 483/484. Throughout the academic year, 42 students in this sequence worked on both projects in conjunction with their senior project to design an artificial gravity research station in a distant lunar retrograde orbit. As part of this research project, the students worked with previously created 1-G habitats and underwater simulations to better understand habitat design from microgravity to full Earth gravity, as well as at lunar and Mars gravity levels between those two endpoints.

David L. Akin↗
NASA NTRS2004

Development of the Planar Inlet Design and Analysis Process (PINDAP)

The aerodynamic development of an engine inlet requires a comprehensive program of both wind tunnel testing and Computational Fluid Dynamics (CFD) simulations. To save time and resources, much "testing" is done using CFD before any design ever enters a wind tunnel. The focus of my project this summer is on CFD analysis tool development. In particular, I am working to further develop the capabilities of the Planar Inlet Design and Analysis Process (PINDAP). "PINDAP" is a collection of computational tools that allow for efficient and accurate design and analysis of the aerodynamics about and through inlets that can make use of a planar (two-dimensional or axisymmetric) geometric and flow assumption. PINDAP utilizes the WIND CFD flow solver, which is capable of simulating the turbulent, compressible flow field. My project this summer is a continuation of work that I performed for two previous summers. Two years ago, I used basic features of the PINDAP to design a Mach 5 hypersonic scramjet engine inlet and to demonstrate the feasibility of the PINDAP. The following summer, I worked to develop its geometry and grid generation capabilities to include subsonic and supersonic inlets, complete bodies and cowls, conic leading and trailing edges, as well as airfoils. These additions allowed for much more design flexibility when using the program.

Gruber, Christopher R.↗
NASA NTRS1995

Naval Research Laboratory's programs in advanced indium phosphide solar cell development

The Naval Research Laboratory has been involved in developing InP solar cell technology since 1988. The purpose of these programs was to produce advanced cells for use in very high radiation environments, either as a result of operating satellites in the Van Allen belts or for very long duration missions in other orbits. Richard Statler was technical representative on the first program, with Spire Corporation as the contractor, which eventually produced several hundred, high efficiency 2 x 2 sq cm single crystal InP cells. The shallow homojunction technology which was developed in this program enabled cells to be made with AMO, one sun efficiencies greater than 19%. Many of these cells have been flown on space experiments, including PASP Plus, which have confirmed the high radiation resistance of InP cells. NRL has also published widely on the radiation response of these cells and also on radiation-induced defect levels detected by DLTS, especially the work of Rob Walters and Scott Messenger. In 1990 NRL began another Navy-sponsored program with Tim Coutts and Mark Wanlass at the National Renewable Energy Laboratory (NREL), to develop a one sun, two terminal space version of the InP-InGaAs tandem junction cell being investigated at NREL for terrestrial applications. These cells were grown on InP substrates. Several cells with AM0, one sun efficiencies greater than 22% were produced. Two 2 x 2 sq cm cells were incorporated on the STRV lA/B solar cell experiment. These were the only two junction, tandem cells on the STRV experiment. The high cost and relative brittleness of InP wafers meant that if InP cell technology were to become a viable space power source, the superior radiation resistance of InP would have to be combined with a cheaper and more robust substrate. The main technical challenge was to overcome the effect of the dislocations produced by the lattice mismatch at the interface of the two materials. Over the last few years, NRL and Steve Wojtczuk at Spire have been developing a single junction InP on Si cell, in an ONR-sponsored SBIR program. Both cell polarities were investigated and the best efficiencies to date (approximately 13% on a 2 x 4 sq cm cell) were achieved with n/p cells. Earlier this year NRL began a program with ASEC to develop a two terminal InP-InGaAs tandem cell on a Ge substrate. RTI and NREL are subcontractors on this program. The results of an ONR-sponsored study of the potential market for InP/Si cells will be discussed. Also the technical status of both the InP/Si and the InP-InGaAs/Ge programs will be given. The technical challenges still remaining will be briefly described.

Summers, Geoffrey P.↗
DOE OSTI2022

A Succession of Cloud, Precipitation, Aerosol and Air Quality Field Experiments in the Coastal Urban Environment

The interactions and feedbacks among clouds, aerosols, pollutants, and the thermodynamic and kinematic environment remains an area of active research with important implications for our understanding of climate, weather and air quality. These linkages are further complicated in coastal and urban environments where local circulations and anthropogenic influences impact each of these components and their interactions. Within this context, fundamental questions regarding the lifecycle of convective clouds, aerosols and pollutants have brought together a diverse, integrated, and interagency collaboration of scientists to collect and analyze measurements, in the Houston, Texas, area, from the summer of 2021 through the summer of 2022, with subsequent modeling studies to address these important research objectives. Herein, the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Facility and Atmospheric System Research (ASR) Program, the National Science Foundation’s (NSF) Physical and Dynamic Meteorology Program, the National Aeronautic and Space Administration’s (NASA’s) Tropospheric Composition Research and Health and Air Quality Applied Sciences Programs and the Texas Commission on Environmental Quality (TCEQ) are collaborating on a joint set of field campaigns to study the interactions of cloud, aerosol, and pollutants within the coastal, urban environment. In the Houston area, onshore flow from the Gulf of Mexico and the associated sea breeze circulation generates numerous isolated convective cells, particularly in the summer months, that interact with a variety of urban and industrial emissions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

Probabilistic Structural Analysis and Reliability Using NESSUS With Implemented Material Strength Degradation Model

This project included both research and education objectives. The goal of this project was to advance innovative research and education objectives in theoretical and computational probabilistic structural analysis, reliability, and life prediction for improved reliability and safety of structural components of aerospace and aircraft propulsion systems. Research and education partners included Glenn Research Center (GRC) and Southwest Research Institute (SwRI) along with the University of Texas at San Antonio (UTSA). SwRI enhanced the NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) code and provided consulting support for NESSUS-related activities at UTSA. NASA funding supported three undergraduate students, two graduate students, a summer course instructor and the Principal Investigator. Matching funds from UTSA provided for the purchase of additional equipment for the enhancement of the Advanced Interactive Computational SGI Lab established during the first year of this Partnership Award to conduct the probabilistic finite element summer courses. The research portion of this report presents the cumulation of work performed through the use of the probabilistic finite element program, NESSUS, Numerical Evaluation and Structures Under Stress, and an embedded Material Strength Degradation (MSD) model. Probabilistic structural analysis provided for quantification of uncertainties associated with the design, thus enabling increased system performance and reliability. The structure examined was a Space Shuttle Main Engine (SSME) fuel turbopump blade. The blade material analyzed was Inconel 718, since the MSD model was previously calibrated for this material. Reliability analysis encompassing the effects of high temperature and high cycle fatigue, yielded a reliability value of 0.99978 using a fully correlated random field for the blade thickness. The reliability did not change significantly for a change in distribution type except for a change in distribution from Gaussian to Weibull for the centrifugal load. The sensitivity factors determined to be most dominant were the centrifugal loading and the initial strength of the material. These two sensitivity factors were influenced most by a change in distribution type from Gaussian to Weibull. The education portion of this report describes short-term and long-term educational objectives. Such objectives serve to integrate research and education components of this project resulting in opportunities for ethnic minority students, principally Hispanic. The primary vehicle to facilitate such integration was the teaching of two probabilistic finite element method courses to undergraduate engineering students in the summers of 1998 and 1999.

Bast, Callie C.↗
DOE OSTI2010

Automation Enhancement of Multilayer Laue Lenses

X-ray optics fabrication at Brookhaven National Laboratory has been facilitated by a new, state of the art magnetron sputtering physical deposition system. With its nine magnetron sputtering cathodes and substrate carrier that moves on a linear rail via a UHV brushless linear servo motor, the system is capable of accurately depositing the many thousands of layers necessary for multilayer Laue lenses. I have engineered a versatile and automated control program from scratch for the base system and many subsystems. Its main features include a custom scripting language, a fully customizable graphical user interface, wireless and remote control, and a terminal-based interface. This control system has already been successfully used in the creation of many types of x-ray optics, including several thousand layer multilayer Laue lenses. Before reaching the point at which a deposition can be run, stencil-like masks for the sputtering cathodes must be created to ensure the proper distribution of sputtered atoms. Quality of multilayer Laue lenses can also be difficult to measure, given the size of the thin film layers. I employ my knowledge of software and algorithms to further ease these previously painstaking processes with custom programs. Additionally, I will give an overview of an x-ray optic simulator package I helped develop during the summer of 2010. In the interest of keeping my software free and open, I have worked mostly with the multiplatform Python and the PyQt application framework, utilizing C and C++ where necessary.

43 PARTICLE ACCELERATORS↗
NASA NTRS1996

Modeling Advance Life Support Systems

Activities this summer consisted of two projects that involved computer simulation of bioregenerative life support systems for space habitats. Students in the Space Life Science Training Program (SLSTP) used the simulation, space station, to learn about relationships between humans, fish, plants, and microorganisms in a closed environment. One student complete a six week project to modify the simulation by converting the microbes from anaerobic to aerobic, and then balancing the simulation's life support system. A detailed computer simulation of a closed lunar station using bioregenerative life support was attempted, but there was not enough known about system restraints and constants in plant growth, bioreactor design for space habitats and food preparation to develop an integrated model with any confidence. Instead of a completed detailed model with broad assumptions concerning the unknown system parameters, a framework for an integrated model was outlined and work begun on plant and bioreactor simulations. The NASA sponsors and the summer Fell were satisfied with the progress made during the 10 weeks, and we have planned future cooperative work.

Pitts, Marvin↗
NASA NTRS2012

Transcendental Political Systems and the Gravity Model

This summer I have been working on an Army Deep Futures Model project named Themis. Themis is a JPL based modeling framework that anticipates possible future states for the world within the next 25 years. The goal of this framework is to determine the likelihood that the US Army will need to intervene on behalf of the US strategic interests. Key elements that are modeled within this tool include the world structure and major decisions that are made by key actors. Each actor makes decisions based on their goals and within the constraints of the structure of the system in which they are located. In my research I have focused primarily on the effects of structures upon the decision-making processes of the actors within them. This research is a natural extension of my major program at Georgetown University, where I am studying the International Political Economy and the structures that make it up. My basic goal for this summer project was to be a helpful asset to the Themis modeling team, with any research done or processes learned constituting a bonus.

Army Deep Futures Model↗
NASA NTRS2010

COTS/CRS: KSC Evolving Host Initiatives with Commercial Space Partners

NASA's Commercial Crew and Cargo Program Office (C3PO) leads the agency's commercial efforts to stimulate United States private companies as the shuttle program comes to a close. Through the Commercial Orbital Transportation Services (COTS) program, two companies, SpaceX and Orbital, were selected to demonstrate their ability to perform flights to the International Space Station. The Commercial Resupply Services (CRS) Project leverages off the COTS experience, and awarded these two private companies contracts to resupply the International Space Station after shuttle fly out. As a 2010 summer intern, I supported the COTS/CRS team in their team meetings, attended and contributed to project discussions and planning, and assisted in developing visual representations for the variety of processes and organizational endeavors required for the program to run smoothly. One aspect of the COTS/CRS program gives the involved private companies the opportunity to request available services from Kennedy Space Center (KSC); one of my projects included assisting in the development of a related Task Order Request (TOR) process. In addition, an integral part of the project was to maintain and enhance the team database for processing the variety of TORS. My experience in the project gave me great insight into the growing field of commercial space activities. The development of the TOR process involved coordinating representatives from a variety of backgrounds at KSC. A clear and concise visual representation of the TOR process in the form of a flow chart was necessary to successfully implement a task order request from one of NASA's commercial partners. The goals of the process charts were to communicate the team's ideas and foster a common thought process while at the same time allow the process to grow and evolve. It was critical that the requests from the private companies were addressed quickly and thoroughly as the process developed this summer is expected to have extensive future use.

Yohpe, Megan↗
DOE OSTI2012

Modeling Coverage Dependence in Surface Reaction Networks

In heterogeneous catalysis molecules adsorb on surfaces and react to form products which desorb. It has been known for a long time that the reactivity of a surface depends on coverage of intermediates, but there had been little work in quantitatively modeling this dependence or in understanding the nature of the coverage dependence. Our work aimed to develop methods for quantitatively modeling the coverage dependence of adsorption energies, and to determine the origin of the coverage dependence. We utilized density functional theory to compute the coverage dependent adsorption energies of many atomic adsorbates (H, C, N, O, and S) on the late transition metal (111) surfaces. We were able to show that the coverage dependence is due to an adsorbate-induced surface electronic structure modification mechanism of the metal atom d-orbitals. Furthermore, we showed the coverage dependence is similar for all of these adsorbates and metal surfaces, enabling the prediction of the coverage dependence of other adsorbates and metals. There are numerous ways that adsorbates can adsorb onto a surface; too many to attempt to compute every possible adsorbate configuration using density functional theory. To address this limitation we used the density functional theory results to construct a simpler model (a cluster expansion) that could be used to enumerate the configurations that could be described by a simple lattice of adsorption sites. The cluster expansion enabled us to show that the similarity in the coverage dependence exists across all coverages. Although the cluster expansion methodology can be extended in principle to multiple adsorbates, adsorption sites and alloys, in practice this is tedious and computationally expensive. As alternative this the cluster expansion approach, we developed a simple model that describes the coverage dependent mechanism that is extendable to alloy surfaces. This model allows large-scale screening studies to be performed, and was used in part of this work to identify sulfur-tolerant alloy catalysts. This grant provided full support one PhD student, Spencer Miller, who now works for Advanced Process Combinatorics, and partial support for another PhD student, Nilay Inoglu, who now works for Exxon Mobil. The work supported by this grant has been published in eight peer-reviewed publications and two book chapters which are listed in section 3. One of the publications (PRB 2010, 82, 045414) was selected as an important scientific contribution within the DOE BES Catalysis Science program for 2011. One final manuscript is nearly completed. This work was presented at four invited academic talks, including an international summer school, seven invited conference talks and 21 contributed talks and posters over the course of the grant.

99 GENERAL AND MISCELLANEOUS↗