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DOE OSTI2022

Understanding the Reactivity, Selectivity, and Deactivation of Frustrated Lewis Pairs for Semihydrogenation of Acetylene

A good catalyst for semihydrogenation of alkynes must preclude both over-hydrogenation of alkene to alkane and isomerization to the other alkene isomer. In addition, it should balance the trade-off between selectivity and activity. In 2013, the Repo and Pápai groups reported a frustrated Lewis pair (FLP) (1-NMe 2 -2-B(C 6 F 5 ) 2 -C 6 H 4 ), 1, which is a metal-free catalyst and for the first time shows excellent reactivity for the hydrogenation of internal alkynes. However, it is unreactive for terminal alkynes. In this work, we have designed 13 FLPs, a–m, based on 1 by varying the Lewis base site with N and P and the Lewis acid site with B, Al, Ga, and In and replacing pentafluorophenyl with 1,3,5-trifluorophenyl, phenyl, or trifluoromethyl. We apply density functional theory to study the activity, selectivity, and deactivation of FLP 1-m for acetylene semihydrogenation. The catalytic cycle consists of three steps: (1) alkyne insertion, (2) H 2 heterolysis, and (3) intramolecular protonation. We found the activity does not change much by the modification of bulky ligands, while it decreases with the direct replacement of LA and LB sites. The overall activity depends on steps 1 and 3, which are, respectively, positively and negatively linear correlated with the charge of the Lewis acid site. Most of the FLPs in this work show comparable or better selectivity for semihydrogenation of acetylene than 1. FLP deactivation is due to the strong binding of acetylene and the elimination of electron-withdrawing bulky ligands at the preactivated catalyst rather than at activated catalysts. Furthermore, taking the selectivity and stability of FLPs into account, we predict d and k are potentially active for terminal alkynes.

02 PETROLEUM↗

DOE OSTI2024

Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids

C-Nitroso compounds (RNO, R = alkyl and aryl) are byproducts of drug metabolism and bind to heme proteins, and their heme-RNO adducts are isoelectronic to ferrous nitroxyl (NO-/HNO) complexes. Importantly, heme-HNO compounds are key intermediates in the reduction of NO to N 2 O and nitrite to ammonium in the nitrogen cycle. Ferrous heme-RNO complexes act as stable analogs of these species, potentially allowing for the investigation of the vibrational and electronic properties of unstable heme-HNO intermediates. In this paper, a series of six-coordinate ferrous heme-RNO complexes (where R = iPr and Ph) were prepared using the TPP 2- and 3,5-Me-BAFP 2- co-ligands, and tetrahydrofuran, pyridine, and 1-methylimidazole as the axial ligands (bound trans to RNO). These complexes were characterized using different spectroscopic methods and X-ray crystallography. The complex [Fe(TPP)(THF)(iPrNO)] was further utilized for nuclear resonance vibrational spectroscopy (NRVS), allowing for the detailed assignment of the Fe–N(R)O vibrations of a heme-RNO complex for the first time. The vibrational properties of these species were then correlated with those of their HNO analogs, using DFT calculations. Our studies support previous findings that RNO ligands in ferrous heme complexes do not elicit a significant trans effect. In addition, the complexes are air-stable, and do not show any reactivity of their RNO ligands towards NO. So although ferrous heme-RNO complexes are suitable structural and electronic models for their HNO analogs, they are unsuitable to model the reactivity of heme-HNO complexes. We further investigated the reaction of our heme-RNO complexes with different Lewis acids. Here, [Fe(TPP)(THF)(iPrNO)] was found to be unreactive towards Lewis acids. In contrast, [Fe(3,5-Me-BAFP)(iPrNO) 2 ] is reactive towards all of the Lewis acids investigated here, but in most cases the iron center is simply oxidized, resulting in the loss of the iPrNO ligand. In the case of the Lewis acid B 2 (pin) 2 , the reduced product [Fe(3,5-Me-BAFP)(iPrNH 2 )(iPrNO)] was identified by X-ray crystallography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Summary of NASA-Lewis Research Center solar heating and cooling and wind energy programs

NASA is planning to construct and operate a solar heating and cooling system in conjunction with a new office building being constructed at Langley Research Center. The technology support for this project will be provided by a solar energy program underway at NASA's Lewis Research Center. The solar program at Lewis includes: testing of solar collectors with a solar simulator, outdoor testing of collectors, property measurements of selective and nonselective coatings for solar collectors, and a solar model-systems test loop. NASA-Lewis has been assisting the National Science Foundation and now the Energy Research and Development Administration in planning and executing a national wind energy program. The areas of the wind energy program that are being conducted by Lewis include: design and operation of a 100 kW experimental wind generator, industry-designed and user-operated wind generators in the range of 50 to 3000 kW, and supporting research and technology for large wind energy systems. An overview of these activities is provided.

Vernon, R. W.↗

NASA NTRS1979

Lewis Research Center studies of multiple large wind turbine generators on a utility network

A NASA-Lewis program to study the anticipated performance of a wind turbine generator farm on an electric utility network is surveyed. The paper describes the approach of the Lewis Wind Energy Project Office to developing analysis capabilities in the area of wind turbine generator-utility network computer simulations. Attention is given to areas such as, the Lewis Purdue hybrid simulation, an independent stability study, DOE multiunit plant study, and the WEST simulator. Also covered are the Lewis mod-2 simulation including analog simulation of a two wind turbine system and comparison with Boeing simulation results, and gust response of a two machine model. Finally future work to be done is noted and it is concluded that the study shows little interaction between the generators and between the generators and the bus.

Gilbert, L. J.↗

NASA NTRS1985

Liquid droplet radiator program at the NASA Lewis Research Center

The NASA Lewis Research Center and the Air Force Rocket Propulsion Laboratory (AFRPL) are jointly engaged in a program for technical assessment of the Liquid Droplet Radiator (LDR) concept as an advanced high performance heat ejection component for future space missions. NASA Lewis has responsibility for the technology needed for the droplet generator, for working fluid qualification, and for investigating the physics of droplets in space; NASA Lewis is also conducting systems/mission analyses for potential LDR applications with candidate space power systems. For the droplet generator technology task, both micro-orifice fabrication techniques and droplet stream formation processes have been experimentally investigated. High quality micro-orifices (to 50 micron diameter) are routinely fabricated with automated equipment. Droplet formation studies have established operating boundaries for the generation of controlled and uniform droplet streams. A test rig is currently being installed for the experimental verification, under simulated space conditions, of droplet radiation heat transfer performance analyses and the determination of the effect radiative emissivity of multiple droplet streams. Initial testing has begun in the NASA Lewis Zero-Gravity Facility for investigating droplet stream behavior in microgravity conditions. This includes the effect of orifice wetting on jet dynamics and droplet formation. Results for both Brayton and Stirling power cycles have identified favorable mass and size comparisons of the LDR with conventional radiator concepts.

Presler, A. F.↗

NASA NTRS1986

Liquid droplet radiator program at the NASA Lewis Research Center

Presler, A. F.↗

NASA NTRS1988

The Lewis Heat Pipe Code with Application to SP-100 GES Heat Pipes

The NASA Lewis Research Center has a thermal management program supporting SP-100 goals, which includes heat pipe radiator development. As a part of the program Lewis has elected to prepare an in-house heat pipe code tailored to the needs of its SP-100 staff to supplement codes from other sources. The latter, designed to meet the needs of the originating organizations, were deemed not entirely appropriate for use at Lewis. However, a review of their features proved most beneficial in the design of the Lewis code.

Baker, Karl W.↗

NASA NTRS1989

Computational fluid dynamics at the Lewis Research Center: An overview

Lewis is a multidisciplinary Center with strong research and development programs in aeronautical and space propulsion, power, space communications, space experiments and materials. Computational fluid dynamics (CFD) is playing an important and growing role in most of these areas. Described here is how CFD is integrated into these programs and highlights elements of the CFD activities. Examples are presented of codes developed to predict flow fields in advanced propulsion systems and several of the code validation experiments are described. The CFD effort at Lewis ranges from basic research on new and improved algorithms through code development to the application of these codes to specific engineering problems. Because of the substantial improvement in CFD's predictive capability, its use at Lewis is on a steep growth path, spreading rapidly into new areas which had not traditionally taken advantage of the techniques of numerical simulation. Multidisciplinary codes and the future direction of CFD at Lewis are discussed.

Stubbs, Robert M.↗

NASA NTRS1990

Pre-mixed flame simulations for non-unity Lewis numbers

A principal effect of turbulence on premixed flames in the flamelet region is to wrinkle the flame fronts. For non-unity Lewis numbers (Le), the local flame structure is altered in curved regions. This effect is examined using direct numerical simulations of the three dimensional, constant density, decaying isotropic turbulence with a single step, finite rate chemical reaction. Simulations of Lewis numbers 0.8, 1.0, and 1.2 are compared. The turbulent flame speed, S(sub T), increases as Le decreases. The correlation between S(sub T) and u prime found in previous Le = 1 simulations has a strong Lewis number dependency. The variance of the pdf of the flame curvature increases as Le decreases, indicating that the flames become more wrinkled. A strong correlation between local flame speed and curvature was found. For Le greater than 1, the flame speed increases in regions concave towards the products and decreases in convex regions. The opposite correlation was found for Le less than 1. The mean temperature of the products was also found to vary with Lewis number. For Le = 0.8, it is less than the adiabatic flame temperature and for Le = 1.2 it is greater.

Rutland, C. J.↗

NASA NTRS1992

Summary of the NASA Lewis component technology program for Stirling power converters

An update is presented on the NASA Lewis Stirling component technology program. The component technology program has been organized as part of the NASA Lewis effort to develop Stirling converter technology for space power applications. The Stirling space power project is part of the High Capacity Power element of the NASA Civil Space Technology Initiative (CSTI). Lewis is also providing technical management of a DOE funded project to develop Stirling converter systems for distributed dish solar terrestrial power applications. The primary contractors for the space power and solar terrestrial projects develop component technologies directly related to their project goals. This Lewis component technology program, while coordinated with these main projects, is aimed at longer term issues, advanced technologies, and independent assessments. Topics to be discussed include bearings, linear alternators, controls and load interaction, materials/life assessment, and heat exchangers.

Thieme, Lanny G.↗

NASA NTRS1992

Overview of the NASA Lewis component technology program for Stirling power converters

This paper presents an update on the NASA Lewis Stirling component technology program. The component technology program has been organized as part of the NASA Lewis effort to develop Stirling converter technology for space power applications. The Stirling space power program is part of the High Capacity Power element of the NASA Civil Space Technology Initiative. Lewis is also providing technical management of a DOE-funded project to develop Stirling converter systems for distributed dish solar terrestrial power applications. The Lewis component technology program is coordinated with the primary contract efforts of these projects but is aimed at longer term issues, advanced technologies, and independent assessments. Topics to be discussed include bearings, linear alternators, controls and load interaction, materials/life assessment, and heat exchangers.

Thieme, Lanny G.↗

NASA NTRS1993

Analysis of Lewis Number Effects in Flame Spread

De Ris's formulation of the problem of flame spread over thin and thick solid fuel surfaces is extended to include the influence of nonunity Lewis numbers of oxidant and fuel vapors. A zeroth order formula for the flame spread velocity is deduced. To this order of approximation, the Lewis number of the oxidant affects the spread rate only through its effect on the flame temperature and the fuel Lewis number plays no role at all. Thin fuel predictions are compared with experiments on flame spread over thin paper samples in a variety of O2-diluent atmospheres. Good agreement between theory and experiment supports the theory and indicates that unity Lewis number assumptions can lead to rather inaccurate spread rate and flame temperature predictions.

Greenberg, J. B.↗

NASA NTRS1993

NASA Lewis advanced IPV nickel-hydrogen technology

Individual pressure vessel (IPV) nickel-hydrogen technology was advanced at NASA Lewis and under Lewis contracts. Some of the advancements are as follows: to use 26 percent potassium hydroxide electrolyte to improve cycle life and performance, to modify the state of the art cell design to eliminate identified failure modes and further improve cycle life, and to develop a lightweight nickel electrode to reduce battery mass, hence reduce launch and/or increase satellite payload. A breakthrough in the LEO cycle life of individual pressure vessel nickel-hydrogen battery cells was reported. The cycle life of boiler plate cells containing 26 percent KOH electrolyte was about 40,000 accelerated LEO cycles at 80 percent DOD compared to 3,500 cycles for cells containing 31 percent KOH. Results of the boiler plate cell tests have been validated at NWSC, Crane, Indiana. Forty-eight ampere-hour flight cells containing 26 and 31 percent KOH have undergone real time LEO cycle life testing at an 80 percent DOD, 10 C. The three cells containing 26 percent KOH failed on the average at cycle 19,500. The three cells containing 31 percent KOH failed on the average at cycle 6,400. Validation testing of NASA Lewis 125 Ah advanced design IPV nickel-hydrogen flight cells is also being conducted at NWSC, Crane, Indiana under a NASA Lewis contract. This consists of characterization, storage, and cycle life testing. There was no capacity degradation after 52 days of storage with the cells in the discharged state, on open circuit, 0 C, and a hydrogen pressure of 14.5 psia. The catalyzed wall wick cells have been cycled for over 22,694 cycles with no cell failures in the continuing test. All three of the non-catalyzed wall wick cells failed (cycles 9,588; 13,900; and 20,575). Cycle life test results of the Fibrex nickel electrode has demonstrated the feasibility of an improved nickel electrode giving a higher specific energy nickel-hydrogen cell. A nickel-hydrogen boiler plate cell using an 80 mil thick, 90 percent porous Fibrex nickel electrode has been cycled for 10,000 cycles at 40 percent DOD.

Smithrick, John J.↗

NASA NTRS1994

Lewis number and Damkohler number effects in vort ex-flame interactions

A combined experimental-numerical study of the interaction of a two-dimensional vortex pair with a plane premixed laminar flame has been carried out. The selected geometry is two-dimensional in order to allow for the use of quantitative line-of-sight measurement techniques and for comparisons with two-dimensional direct numerical simulations. The experiment is used to identify possible effects of the Lewis number and of radiative heat losses, and direct numerical simulations reproducing the experimental conditions are used to investigate the role of the Lewis number, of heat losses, and of multi-step kinetics. The heat losses considered in this study are essentially radiative losses from the burnt gases and do not include conductive losses to the walls. This report presents the final results of this study of vortex-flame interactions. The main result is the creation of experimental data sets of vortex-flame interactions, which demonstrate the importance of the Lewis and Damkohler numbers to the flame and which allow for comparison with direct numerical simulations. In turn, the comparison between experimental and numerical results shows that the Lewis number effects and complex chemistry play significant roles, which can be reproduced using a two-step reaction mechanism.

Samaniego, Jean-Michael↗

NASA NTRS1996

Lewis Research Center: Commercialization Success Stories

The NASA Lewis Research Center, located in Cleveland, Ohio, has a portfolio of research and technology capabilities and facilities that afford opportunities for productive partnerships with industry in a broad range of industry sectors. In response to the President's agenda in the area of technology for economic growth (Clinton/Gore 1993), the National Performance Review (1993), NASA's Agenda for Change (1994), and the needs of its customers, NASA Lewis Research Center has sought and achieved significant successes in technology transfer and commercialization. This paper discusses a sampling of Lewis Research Center's successes in this area, and lessons learned that Lewis Research Center is applying in pursuit of continuous improvement and excellence in technology transfer and commercialization.

Heyward, Ann O.↗

NASA NTRS1997

Providing Total Quality Fundamentals: 1995 Workshops for the NASA Lewis Research Center's Technical Services Directorate

The National Aeronautics and Space Administration's (NASA) agency-wide movement to cultivate a quality workplace is the basis for Lewis Research Center to implement Total Quality Fundamentals (TQF) initiatives. The Lewis Technical Services Directorate (TSD) introduced the Total Quality Fundamentals (TQF) workshops to its work force as an opportunity to introduce the concepts and principles of TQF. These workshops also provided the participants with the opportunity to dialogue with fellow TSD employees and managers. This report describes, through the perspective of the Lewis TSD TQF Coaches, how the TQF work- shop process was accomplished in TSD. It describes the structure for addressing the need, implementation process, input the TSD Coaches provided, common themes and concerns raised, conclusions, and recommendations. The Coaches concluded that these types of workshops could be the key to open the communication channels that are necessary to help everyone at Lewis understand where they fit in the organization. TQF workshops can strengthen the participant's connection with the Mission, Vision of the Center, and Vision of the Agency. Reconunendations are given based on these conclusions that can help the TSD Quality Board develop attainable measures towards a quality workplace.

Antczak, Paul↗

NASA NTRS1998

Distance Learning With NASA Lewis Research Center's Learning Technologies Project

The NASA Lewis Research Center's Learning Technologies Project (LTP) has responded to requests from local school district technology coordinators to provide content for videoconferencing workshops. Over the past year we have offered three teacher professional development workshops that showcase NASA Lewis-developed educational products and NASA educational Internet sites. In order to determine the direction of our involvement with distance learning, the LTP staff conducted a survey of 500 U.S. schools. We received responses from 72 schools that either currently use distance learning or will be using distance learning in 98-99 school year. The results of the survey are summarized in the article. In addition, the article provides information on distance learners, distance learning technologies, and the NASA Lewis LTP videoconferencing workshops. The LTP staff will continue to offer teacher development workshops through videoconferencing during the 98-99 school year. We hope to add workshops on new educational products as they are developed at NASA Lewis.

Petersen, Ruth↗

NASA NTRS2002

Great (Flame) Balls of Fire! Structure of Flame Balls at Low Lewis-number-2 (SOFBALL-2)

Everyone knows that an automobile engine wastes fuel and energy when it runs with a fuel-rich mixture. 'Lean' burning, mixing in more air and less fuel, is better for the environment. But lean mixtures also lead to engine misfiring and rough operation. No one knows the ultimate limits for lean operation, for 'weak' combustion that is friendly to the environment while still moving us around. This is where the accidental verification of a decades-old prediction may have strong implications for designing and running low-emissions engines in the 21st century. In 1944, Soviet physicist Yakov Zeldovich predicted that stationary, spherical flames are possible under limited conditions in lean fuel-air mixtures. Dr. Paul Ronney of the University of Southern California accidentally discovered such 'flame balls' in experiments with lean hydrogen-air mixtures in 1984 during drop-tower experiments that provided just 2.2 seconds of near weightlessness. Experiments aboard NASA's low-g aircraft confirmed the results, but a thorough investigation was hampered by the aircraft's bumpy ride. And stable flame balls can only exist in microgravity. The potential for investigating combustion at the limits of flammability, and the implications for spacecraft fire safety, led to the Structure of Flame Balls at Low Lewis-number (SOFBALL) experiment flown twice aboard the Space Shuttle on the Microgravity Sciences Laboratory-1 (MSL-1) in 1997. Success there led to the planned reflight on STS-107. Flame balls are the weakest fires yet produced in space or on Earth. Typically each flame ball produced only 1 watt of thermal power. By comparison, a birthday candle produces 50 watts. The Lewis-number measures the rate of diffusion of fuel into the flame ball relative to the rate of diffusion of heat away from the flame ball. Lewis-number mixtures conduct heat poorly. Hydrogen and methane are the only fuels that provide low enough Lewis-numbers to produce stable flame balls, and even then only for very weak, barely flammable mixtures. Nevertheless, under these conditions flame balls give scientists the opportunity to test models in one of the simplest combustion experiments possible. SOFBALL-2 science objectives include: Improving our understanding of the flame ball phenomenon; Determining the conditions under which flame balls exist; Testing predictions of flame ball lifetimes; Acquiring more precise data for critical model comparison.

Ronney, Paul↗