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At least 1,027 records · Page 57

Investigation of three-dimensional flow field in a turbine including rotor/stator interaction. I - Design development and performance of the research facility

A description of the Axial Flow Turbine Research Facility (AFTRF) installed at the Turbomachinery Laboratory of the Pennsylvania State University is presented in this paper. The facility diameter is 91.66 cm (3 feet) and the hub-to-tip ratio of the blading is 0.73. The flow path consists of turbulence generating grid, 23 nozzle vane and 29 rotor blades followed by outlet guide vanes. The blading design, carried out by General Electric Company personnel, embody modern HP turbine design philosophy, loading and flow coefficient, reaction, aspect ratio, and blade turning angles; all within the current aircraft engine design turbine practice. State-of-the-art quasi-3D blade design techniques were used to design the vane and the blade shapes. The vanes and blades are heavily instrumented with fast response pressure, shear stress, and velocity probes and have provision for flow visualization and laser Doppler anemometer measurement. Furthermore, provision has been made for detailed nozzle wake, rotor wake and boundary layer surveys. A 150 channel slip ring unit is used for transmitting the rotor data to a stationary instrumentation system. All the design objectives have been met.

Lakshminarayana, B.↗

Neuro-Vestibular Examination During and Following Spaceflight (Vestibular Health)

BACKGROUND Adaptation to microgravity during spaceflight causes neurological disturbances that are either directly or indirectly mediated by the vestibular system. These disturbances can include space motion sickness, spatial disorientation, and cognitive impairment, as well as changes in head-eye coordination, vestibulo-ocular reflexes, and control of posture and locomotion. Otolith-mediated reflex gains appear to adapt rapidly during spaceflight and after landing. However, animal studies have shown that structural modifications of the vestibular sensory apparatus develop during long-duration spaceflight. To date, no studies have characterized the severity of vestibular syndromes experienced by astronauts as a function of the duration of spaceflight or whether the effects are caused by changes at the peripheral end organs, midbrain, cerebellum, or vestibular cortex. OBJECTIVES We will investigate temporal vestibular changes in crewmembers of short, 6-month, and one-year missions to identify trends in adaptation of vestibular health and performance in orbit and after landing. We will also determine whether the vestibular organs and/or the central vestibular system undergo structural changes during long-duration exposure to microgravity, which could cause vestibular disorders when transitioning to a different gravitational environment. METHODS Recordings of eye, head, and body movements, as well as subjective reports of perception of motion, will be used to determine the presence of abnormal eye movements, dysmetria, motion sickness symptoms, and illusions of motion during head or body movements. This includes characterization of temporal trends in central compensation for vestibular (otolith) asymmetry. Pre-flight data will be collected 90 days before launch. In-flight examinations will be performed early in the mission (Flight Days 1 and 30) and once every two or three months thereafter. Post-flight examinations will be performed on the following days after return (R) from the mission: R+0, R+4, R+9, and R+30. Ground-based control tests have been performed on healthy volunteers in the laboratory to estimate mean normative responses. RESULTS Data collection for this study is ongoing. Data processing techniques are being refined. Our eye tracking method for measuring three-dimensional eye movement takes advantage of modern computer vision software (OpenCV) and advances in the field of iris recognition to improve measurement of ocular-counterolling. RELEVANCE If the observed symptoms in crewmembers are more deleterious after the year-long missions than those documented after 6-month missions, then relevant countermeasures will be required to maintain the health and operational performance of astronauts during longer missions. Depending on the etiology of the vestibular syndrome revealed by these tests, countermeasures will be proposed based on vestibular rehabilitation therapies currently used in patients with vestibular disorders, such as habituation, gaze stabilization, and/or balance training exercises.

T R Macaulay↗

Major Effects of Nonmetallic Inclusions on the Fatigue Life of Disk Superalloy Demonstrated

The fatigue properties of modern powder metallurgy disk alloys can vary because of the different steps of materials and component processing and machining. Among these variables, the effects of nonmetallic inclusions introduced during the powder atomization and handling processes have been shown to significantly degrade low-cycle fatigue life. The levels of inclusion contamination have, therefore, been reduced to less than 1 part per million in state-of-the-art nickel disk powder-processing facilities. Yet the large quantities of compressor and turbine disks weighing from 100 to over 1000 lb have enough total volume and surface area for these rare inclusions to still be present and limit fatigue life. The objective of this study was to investigate the effects on fatigue life of these inclusions, as part of the Crack Resistant Disk Materials task within the Ultra Safe Propulsion Project. Inclusions were carefully introduced at elevated levels in a nickel-base disk superalloy, U720, produced using powder metallurgy processing. Multiple strain-controlled fatigue tests were then performed on extracted test specimens at 650 C. Analyses were performed to compare the low-cycle fatigue lives and failure initiation sites as functions of inclusion content and fatigue conditions. Powder of the nickel-base superalloy U720 was atomized in argon at Special Metals Corporation, Inc., using production-scale high-cleanliness powder-processing facilities and handling practices. The powder was then passed through a 270-mesh screen. One portion of this powder was set aside for subsequent consolidation without introduced inclusions. Two other portions of this powder were seeded with alumina inclusions. Small, polycrystalline soft (Type 2) inclusions of about 50 mm diameter were carefully prepared and blended into one powder lot, and larger hard (Type 1) inclusions of about 150 mm mean diameter were introduced into the other seeded portion of powder. All three portions of powder were then sealed in separate containers, hot isostatically pressurized, extruded, forged into subscale disks, and heat treated. Low-cycle-fatigue specimens were then extracted, machined, and tested. Fatigue tests were performed at 650 C in closed-loop servohydraulic testing machines using induction heating and axial extensometers. All tests were continued to failure, and fractographic evaluations were performed on all specimens to determine the crack initiation sites. A large majority of the failures in specimens with introduced inclusions occurred at cracks initiating from inclusions at the specimen surface, as shown for each type of inclusion in the following bar chart. The inclusions significantly reduced fatigue life from unseeded material levels, as shown in the bar chart. These effects were found to depend on the strain range, strain ratio, and inclusion size. Tests at lower strain ranges and higher strain ratios resulted in larger effects of inclusions on life. Inclusion effects on life were thereby maximized in tests at the lowest strain range of 0.6 percent and the most positive strain ratio of 0.5. Under these conditions, small Type 2 inclusions reduced life substantially-- about 20 times, whereas large Type 1 inclusions dramatically reduced life 100 times. These results clearly demonstrate that it is essential to include the effects of inclusions for realistic predictions of disk fatigue life. Important issues, including temperature dependence, crack initiation versus propagation, surface treatments, realistic disk features and machining, and realistic disk spin testing will be addressed to accurately model inclusion effects on disk fatigue life. Fatigue life varied from well over 105 cycles for no inclusions to a little over 103 cycles for 100-micrometer inclusions. A single crack initiating at a surface-connected seeded inclusion caused failure in each case.

Gabb, Timothy P.↗

Viterbi decoding of CRES signals in Project 8

Abstract Cyclotron radiation emission spectroscopy (CRES) is a modern approach for determining charged particle energies via high-precision frequency measurements of the emitted cyclotron radiation. For CRES experiments with gas within the fiducial volume, signal and noise dynamics can be modelled by a hidden Markov model. We introduce a novel application of the Viterbi algorithm in order to derive informational limits on the optimal detection of cyclotron radiation signals in this class of gas-filled CRES experiments, thereby providing concrete limits from which future reconstruction algorithms, as well as detector designs, can be constrained. The validity of the resultant decision rules is confirmed using both Monte Carlo and Project 8 data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measure sea level air pressure from space to improve knowledge and forecasting of the atmospheric state

Modern numerical weather prediction (NWP) and analysis models require globally-observed meteorological data including sea-level pressure (SLP) for accurate operations. Up until now, SLP has only been measured by in situ instruments from ships, buoys, and ocean platforms. These measurements are sparse with large gaps, leaving models starved of this critical information to constrain the atmospheric state. Recent advancements in differential absorption radar (DAR) provide a path to close this critical observation gap through spaceborne observations in the coming decade, improving the analysis models relied upon for atmospheric research and the weather forecasts depended upon daily for public safety and commerce.

Matthew L Walker McLinden↗

Development and Evaluation of Embrittlement Resistant Alloys for Advanced LWR Cladding

The primary challenge preventing the deployment of reactor designs that leverage wrought FeCrAl as an advanced light-water reactor (LWR) cladding is irradiation hardening and embrittlement. Wrought FeCrAl alloys experience a loss of post-irradiation ductility and fracture toughness under low-temperature neutron irradiation (< 350°C) resulting from the combined effects of dislocation loop formation and the irradiation-enhanced precipitation of Cr-rich alpha-prime precipitates throughout the microstructure. Over the past decade, significant improvements in our understanding regarding the effect of Cr and Al content have been enabled through neutron irradiations, but even optimized wrought alloys such as C26M remain vulnerable to brittle failure during storage, transportation, and handling following irradiation. This report summarizes multiple irradiation campaigns initiated over the past 7 years and provides recent insights into the effect of (1) minor alloying composition, (2) alloy processing strategy, (3) crystal structure, and (4) the use of advanced oxide dispersion strengthened (ODS) alloys. The first irradiation campaign irradiated body-centered cubic FeCrAl alloy C26M with and without elements such as Mo and Y. It also included face-centered cubic alumina-forming austenitic (AFA) alloys that have a steeper neutronic penalty but that have far superior high-temperature strength than wrought FeCrAl. Finally, this campaign compared conventional wrought C26M with the same material produced using modern powder metallurgical hotisostatic pressing (PM-HIP). The second irradiation campaign, initiated in 2018, irradiated wrought and FeCrAl-ODS materials up to 50 dpa to assess their irradiation resistance to high-doses. The results of this work indicate that wrought C26M suffers significant degradation following neutron irradiation at LWR-relevant temperatures regardless of Mo and Y content. The PM-HIP variant appears to be more resilient to irradiation-induced ductility loss in comparison with wrought variants but still loses almost all ductility by 8 dpa. Notably, the AFAs retained at least 5% total elongation after irradiation at the same dose and temperature condition, although additional deterioration may be expected at higher fluence levels. FeCrAl-ODS materials show the greatest promise as a transformative longer-term accident-tolerant fuel (LT-ATF) cladding material. The extruded 106ZY10C alloy retained 10% total elongation after 16 dpa irradiation and retained 8% total elongation after 50 dpa. Additional challenges with FeCrAl-ODS alloys also remain, including optimization of end cap joining methodologies, enhancement of fracture toughness, scaling production to prove economic viability, and optimizing post-pilger heat treatments to maximize ductility and irradiation resistance. This series of irradiations demonstrates the efficacy of the LWR testbed available within the United States for the rapid irradiation and down-selection of LT-ATF candidates. As the country rapidly accelerates its timeline for the deployment of advanced reactor concepts, the effective utilization of the High Flux Isotope Reactor for separate-effects style irradiations should continue to be prioritized to answer the final questions pertaining to LT-ATF candidates necessary for the deployment of advanced boiling water reactors and small modular reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Energy Efficient Engine combustor test hardware detailed design report

The Energy Efficient Engine (E3) Combustor Development effort was conducted as part of the overall NASA/GE E3 Program. This effort included the selection of an advanced double-annular combustion system design. The primary intent was to evolve a design which meets the stringent emissions and life goals of the E3 as well as all of the usual performance requirements of combustion systems for modern turbofan engines. Numerous detailed design studies were conducted to define the features of the combustion system design. Development test hardware was fabricated, and an extensive testing effort was undertaken to evaluate the combustion system subcomponents in order to verify and refine the design. Technology derived from this development effort will be incorporated into the engine combustion system hardware design. This advanced engine combustion system will then be evaluated in component testing to verify the design intent. What is evolving from this development effort is an advanced combustion system capable of satisfying all of the combustion system design objectives and requirements of the E3. Fuel nozzle, diffuser, starting, and emissions design studies are discussed.

Burrus, D. L.↗

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

The basic objective of this research is to extend the capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. In the efforts related to LES, we were primarily involved with assessing the performance of the various modern methods based on the Probability Density Function (PDF) methods for providing closures for treating the subgrid fluctuation correlations of scalar quantities in reacting turbulent flows. In the work on DNS, we concentrated on understanding some of the relevant physics of compressible reacting flows by means of statistical analysis of the data generated by DNS of such flows. In the research conducted in the second year of this program, our efforts focused on the modeling of homogeneous compressible turbulent flows by PDF methods, and on DNS of non-equilibrium reacting high speed mixing layers. Some preliminary work is also in progress on PDF modeling of shear flows, and also on LES of such flows.

Givi, P.↗

A Parametric Cycle Analysis of a Separate-Flow Turbofan with Interstage Turbine Burner

Today's modern aircraft is based on air-breathing jet propulsion systems, which use moving fluids as substances to transform energy carried by the fluids into power. Throughout aero-vehicle evolution, improvements have been made to the engine efficiency and pollutants reduction. This study focuses on a parametric cycle analysis of a dual-spool, separate-flow turbofan engine with an Interstage Turbine Burner (ITB). The ITB considered in this paper is a relatively new concept in modern jet engine propulsion. The JTB serves as a secondary combustor and is located between the high- and the low-pressure turbine, i.e., the transition duct. The objective of this study is to use design parameters, such as flight Mach number, compressor pressure ratio, fan pressure ratio, fan bypass ratio, linear relation between high- and low-pressure turbines, and high-pressure turbine inlet temperature to obtain engine performance parameters, such as specific thrust and thrust specific fuel consumption. Results of this study can provide guidance in identifying the performance characteristics of various engine components, which can then be used to develop, analyze, integrate, and optimize the system performance of turbofan engines with an ITB.

Marek, C. J.↗

NASA's Next Generation Space Geodesy Program

Requirements for the ITRF have increased dramatically since the 1980s. The most stringent requirement comes from critical sea level monitoring programs: a global accuracy of 1.0 mm, and 0.1mm/yr stability, a factor of 10 to 20 beyond current capability. Other requirements for the ITRF coming from ice mass change, ground motion, and mass transport studies are similar. Current and future satellite missions will have ever-increasing measurement capability and will lead to increasingly sophisticated models of these and other changes in the Earth system. Ground space geodesy networks with enhanced measurement capability will be essential to meeting the ITRF requirements and properly interpreting the satellite data. These networks must be globally distributed and built for longevity, to provide the robust data necessary to generate improved models for proper interpretation of the observed geophysical signals. NASA has embarked on a Space Geodesy Program with a long-range goal to build, deploy and operate a next generation NASA Space Geodetic Network (SGN). The plan is to build integrated, multi-technique next-generation space geodetic observing systems as the core contribution to a global network designed to produce the higher quality data required to maintain the Terrestrial Reference Frame and provide information essential for fully realizing the measurement potential of the current and coming generation of Earth Observing spacecraft. Phase 1 of this project has been funded to (1) Establish and demonstrate a next-generation prototype integrated Space Geodetic Station at Goddard's Geophysical and Astronomical Observatory (GGAO), including next-generation SLR and VLBI systems along with modern GNSS and DORIS; (2) Complete ongoing Network Design Studies that describe the appropriate number and distribution of next-generation Space Geodetic Stations for an improved global network; (3) Upgrade analysis capability to handle the next-generation data; (4) Implement a modern survey system to measure inter-technique vectors for co-location; and (5) Develop an Implementation Plan to build, deploy and operate a next-generation integrated NASA SGN that will serve as NASA's contribution to the international global geodetic network. An envisioned Phase 2 (which is not currently funded) would include the replication of up to ten such stations to be deployed either as integrated units or as a complement to already in-place components provided by other organizations. This talk will give an update on the activities underway and the plans for completion.

Merkowitz, S. M.↗

Enabling Reanalysis Research Using the Collaborative Reanalysis Technical Environment (CREATE)

Modern atmospheric and oceanic reanalysis are valuable assets for atmospheric research and climate monitoring (Kalnay et al. 1996). Now that most reanalysis records are more than 36 years long, the data have become more useful for climate modeling research (Dole et al. 2008). For investigators who need to use multiple reanalysis, a common challenge is that the data are distributed at various sites and often in different formats. The NASA CREATE system provides access to the data in one location in a standard format (one variable per file and standardized metadata in the CMIP5 style; see Table 1 for a list of the key acronyms used in this paper). The collection includes monthly and 6-hourly data from the seven major atmospheric reanalysis: CFSR (Saha et al. 2010), ERA-Interim (Dee et al. 2011), MERRA (Rienecker et al. 2011), MERRA-2 (Gelaro et al. 2017), JRA-25 (Onogi et al. 2007), JRA-55 (Kobayashi et al. 2014), and 20CRv2c (Compo et al. 2011). An ancillary portion of CREATE includes eight ocean reanalysis: NCEP CFSR, CMCC C-GLORSv5 (Storto et al. 2016), ECMWF ORAS4 (Balmaseda et al.2013), ECMWF ORAP5.0 (Zuo et al. 2015), University of Hamburg GECCO2 (Köhl 2015), GFDL ECDA (Zhang et al. 2007), NOAA GODAS (Saha et al. 2010), and MOVE/MRI.COM-G2i (Toyoda et al. 2016). The ocean state variables were similarly reformatted but were then also regridded onto a common horizontal and vertical grid. This approach facilitated the calculation of an ensemble average and spread that is also published alongside the native gridded data. A third reanalysis product is a global hourly 0.5° land surface air temperature dataset constructed by Wang and Zeng (2013). All three datasets are distributed through the ESGF in a format consistent with the CMIP style described by Cinquini et al. (2014).

Potter, Gerald L.↗

Online characterization of primary and secondary emissions of particulate matter and acidic molecules from a modern fleet of city buses

The potential impact of transitioning from conventional fossil fuel to a non-fossil-fuel vehicle fleet was investigated by measuring primary emissions via extractive sampling of bus plumes and assessing secondary mass formation using the Gothenburg Potential Aerosol Mass (Go:PAM) reactor from 76 in-use transit buses. Online chemical characterization of gaseous and particulate emissions from these buses was conducted using chemical ionization mass spectrometry (CIMS) with acetate as the reagent ion, coupled with the Filter Inlet for Gases and AEROsols (FIGAERO). Acetate reagent ion chemistry selectively ionizes acidic compounds, including organic and inorganic acids, as well as nitrated and sulfated organics. A significant reduction (48 %–98 %) in fresh particle emissions was observed in buses utilizing compressed natural gas (CNG), biodiesels like rapeseed methyl ester (RME) and hydrotreated vegetable oil (HVO), and hybrid-electric HVO (HVO HEV ) compared to diesel (DSL). However, secondary particle formation from photooxidation of emissions was substantial across all the fuel types. The median ratio of particle mass emission factors of aged to fresh emissions increased in the following order: DSL buses at 4.0, HVO buses at 6.7, HVO HEV buses at 10.5, RME buses at 10.8, and CNG buses at 84. Of the compounds that can be identified by CIMS, fresh gaseous emissions from all Euro V/EEV (Enhanced Environmentally friendly Vehicle) buses, regardless of fuel type, were dominated by nitrogen-containing compounds such as nitrous acid (HONO), nitric acid (HNO 3 ), and isocyanic acid (HNCO), alongside small monoacids (C 1 –C 3 ). Notably, the emission of nitrogen-containing compounds was lower in Euro VI buses equipped with more advanced emission control technologies. Secondary gaseous organic acids correlated strongly with gaseous HNO 3 signals (R 2 =0.85–0.99) in Go:PAM, but their moderate to weak correlations with post-photooxidation secondary particle mass suggest that they are not reliable tracers of secondary organic aerosol formation from bus exhaust. Our study highlights that non-regulated compounds and secondary pollutant formation, not currently addressed in legislation, are crucial considerations in the evaluation of environmental impacts of future fuel and engine technology shifts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

VTOL controls for shipboard landing

The problem of landing a VTOL aircraft on a small ship in rough seas using an automatic controller is examined. The controller design uses the linear quadratic Gaussian results of modern control theory. Linear time invariant dynamic models are developed for the aircraft, ship, and wave motions. A hover controller commands the aircraft to track position and orientation of the ship deck using only low levels of control power. Commands for this task are generated by the solution of the steady state linear quadratic gaussian regulator problem. Analytical performance and control requirement tradeoffs are obtained. A landing controller commands the aircraft from stationary hover along a smooth, low control effort trajectory, to a touchdown on a predicted crest of ship motion. The design problem is formulated and solved as an approximate finite-time linear quadratic stochastic regulator. Performance and control results are found by Monte Carlo simulations.

Mcmuldroch, C. G.↗

Recent Improvements in Semi-Span Testing at the National Transonic Facility (Invited)

Three wind tunnel investigations of a commercial transport, high-lift, semi-span configuration have recently been conducted in the National Transonic Facility at the NASA Langley Research Center. Throughout the course of these investigations multiple improvements have been developed in the facility semi-span test capability. The primary purpose of the investigations was to assess Reynolds number scale effects on a modern commercial transport configuration up to full-scale flight test conditions (Reynolds numbers on the order of 27 million). The tests included longitudinal aerodynamic studies at subsonic takeoff and landing conditions across a range of Reynolds numbers from that available in conventional wind tunnels up to flight conditions. The purpose of this paper is to discuss lessons learned and improvements incorporated into the semi-span testing process. Topics addressed include enhanced thermal stabilization and moisture reduction procedures, assessments and improvements in model sealing techniques, compensation of model reference dimensions due to test temperature, significantly improved semi-span model access capability, and assessments of data repeatability.

Gatlin, Gregory M.↗

Recent Improvements in Semi-Span Testing at the National Transonic Facility (Invited)

Three wind tunnel investigations of a commercial transport, high-lift, semi-span configuration have recently been conducted in the National Transonic Facility at the NASA Langley Research Center. Throughout the course of these investigations multiple improvements have been developed in the facility semi-span test capability. The primary purpose of the investigations was to assess Reynolds number scale effects on a modern commercial transport configuration up to full-scale flight test conditions (Reynolds numbers on the order of 27 million). The tests included longitudinal aerodynamic studies at subsonic takeoff and landing conditions across a range of Reynolds numbers from that available in conventional wind tunnels up to flight conditions. The purpose of this paper is to discuss lessons learned and improvements incorporated into the semi-span testing process. Topics addressed include enhanced thermal stabilization and moisture reduction procedures, assessments and improvements in model sealing techniques, compensation of model reference dimensions due to test temperature, significantly improved semi-span model access capability, and assessments of data repeatability.

Gatlin, G. M.↗

Experimental water droplet impingement data on modern aircraft surfaces

An experimental method has been developed to determine the water droplet impingement characteristics on two- and three-dimensional aircraft surfaces. The experimental water droplet impingement data are used to validate particle trajectory analysis codes that are used in aircraft icing analyses and engine inlet particle separator analyses. The aircraft surface is covered with thin strips of blotter paper in areas of interest. The surface is then exposed to an airstream that contains a dyed-water spray cloud. The water droplet impingement data are extracted from the dyed blotter paper strips by measuring the optical reflectance of each strip with an automated reflectometer. Preliminary experimental and analytical impingement efficiency data are presented for a NLF(1)-0414F airfoil, s swept MS(1)-0317 airfoil, a swept NACA 0012 wingtip and for a Boeing 737-300 engine inlet model.

Papadakis, Michael↗

Public Health Data Applications Using the CDC Tracking Network: Augmenting Environmental Hazard Information with Lower-latency NASA Data

Exposure to environmental hazards is an important determinant of health, and the frequency and severity of exposures is expected to be impacted by climate change. Through a partnership with the U.S. National Aeronautics and Space Administration, the U.S. Centers for Disease Control and Prevention’s National Environmental Public Health Tracking Network is integrating timely observations and model data of priority environmental hazards into its publicly accessible Data Explorer (https://ephtracking.cdc.gov/DataExplorer/). Newly integrated datasets over the contiguous U.S. (CONUS) include: daily 5-day forecasts of air quality based on the Goddard Earth Observing System Composition Forecast (GEOS-CF), daily historical (1980-present) concentrations of speciated PM2.5 based on the Modern Era Retrospective analysis for Research and Applications, version 2 (MERRA-2), and Moderate Resolution Imaging Spectroradiometer (MODIS) daily near real-time maps of flooding (MCDWD). Data integrated into the CDC Tracking Network are broadly intended to improve community health through action by informing both research and early warning activities, including (1) describing temporal and spatial trends in disease and potential environmental exposures, (2) identifying populations most affected, (3) generating hypotheses about associations between health and environmental exposures, and (4) developing, guiding, and assessing environmental public health policies and interventions aimed at reducing or eliminating health outcomes associated with environmental factors.

air quality↗

Some Problems in Density Functional Theory

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical problems remain. From a physical science perspective, it is far from clear whether those problems are of major import. For context, we provide an outline of the basic structure of DFT as it is presented and used conventionally in physical sciences, note some unresolved mathematical difficulties with those conventional demonstrations, then pose several questions regarding both the time-independent and time-dependent forms of DFT that could benefit from attention in applied mathematics. Furthermore, progress on any of these would aid in development of better approximate functionals and in interpretation of DFT.

36 MATERIALS SCIENCE↗