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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

BioCat 2.0

The U.S. Department of Homeland Security (DHS) National Biosurveillance Integration Center (NBIC) was established in 2008 with a primary mission to “(1) enhance the capability of the Federal Government to (A) rapidly identify, characterize, localize, and track a biological event of national concern by integrating and analyzing data relating to human health, animal, plant, food, and environmental monitoring systems (both national and international); and (B) disseminate alerts and other information to Member Agencies and, in coordination with (and where possible through) Member Agencies, to agencies of State, local, and tribal governments, as appropriate, to enhance the ability of such agencies to respond to a biological event of national concern; and (2) oversee development and operation of the National Biosurveillance Integration System (NBIS).” Inherent in its mission then and the broader NBIS, NBIC is concerned with the identification, understanding, and use of a variety of biosurveillance models and systems. The goal of this project is to characterize, evaluate, classify, and catalog existing disease forecast and prediction models that could provide operational decision support for recognizing a biological event having a potentially significant impact. Additionally, gaps should be identified and recommendations made on using disease models in an operational environment to support real-time decision making.

biosurveillance↗
DOE OSTI2022

Community Energy Planning: Best Practices and Lessons Learned in NREL's Work with Communities

Whether driven by local goals and actions, external market forces, or both, the clean energy transition is accelerating. The associated increase in clean energy deployment occurs on the ground in communities. As a result, communities increasingly need technical expertise and assistance in planning for and managing the energy transition. Building on decades of work with state, local, and tribal jurisdictions, NREL's work providing modeling, analysis, and technical expertise to enable more data-driven community energy planning is expanding. To inform and enhance NREL's capabilities in community energy planning and provide a resource for others working in this space, NREL developed this best-practices document through interviews with seasoned NREL practitioners and a review of the literature on equitable community planning. Findings include five best practices for community energy planning that NREL practitioners can apply to increase the impact of their work.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effects of hydrogen atoms on surface conductivity of diamond film

To investigate the effects of surface chemisorbed hydrogen atoms and hydrogen atoms in the subsurface region of diamond on surface conductivity, models of hydrogen atoms chemisorbed on diamond with (100) orientation and various concentrations of hydrogen atoms in the subsurface layer of the diamond were built. By using the first-principles method based on density functional theory, the equilibrium geometries and densities of states of the models were studied. The results showed that the surface chemisorbed hydrogen alone could not induce high surface conductivity. In addition, isolated hydrogen atoms in the subsurface layer of the diamond prefer to exist at the bond centre site of the C-C bond. However, such a structure would induce deep localized states, which could not improve the surface conductivity. When the hydrogen concentration increases, the C-H-C-H structure and C-3H{sub bc}-C structure in the subsurface region are more stable than other configurations. The former is not beneficial to the increase of the surface conductivity. However, the latter would induce strong surface states near the Fermi level, which would give rise to high surface conductivity. Thus, a high concentration of subsurface hydrogen atoms in diamond would make significant contributions to surface conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Macroalgae Analysis: A National GIS-based Analysis of Macroalgae Production Potential (Summary Report and Project Plan)

The overall project objective is to conduct a strategic analysis to assess the state of macroalgae as a feedstock for biofuels production. The objective in FY11 is to develop a multi-year systematic national assessment to evaluate the U.S. potential for macroalgae production using a GIS-based assessment tool and biophysical growth model developed as part of these activities. The initial model development for both resource assessment and constraints was completed and applied to the demonstration areas. The model for macroalgal growth was extended to the EEZ off the East and West Coasts of the United States, and a plan to merge the findings for an initial composite assessment was developed. In parallel, an assessment of land-based, port, and offshore infrastructure needs based on published and grey literature was conducted. Major information gaps and challenges encountered during this analysis were identified. Also conducted was an analysis of the type of local, state, and federal requirements that pertain to permitting land-based facilities and nearshore/offshore culture operations

09 BIOMASS FUELS↗
DOE OSTI2025

Selective Oxidation and Cr Segregation in High-Entropy Oxide Thin Films

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, in this study, we investigate Sr doping effects on B-site cation oxidation states, local composition, and structure in epitaxial La 1–x Sr x (Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 thin films. X-ray spectroscopies reveal that Sr doping preferentially promotes Cr oxidation from Cr 3+ to Cr 6+ , partially oxidizes Co and Ni, while leaving Mn 4+ and Fe 3+ unchanged. Atomic-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy shows pronounced Cr segregation, with depletion at the interface and enrichment at the surface, along with partial amorphization in heavily Sr-doped samples. This segregation is likely driven by oxidation-induced migration of smaller, high-valence Cr cations during growth. These findings highlight the critical interplay between charge compensation, local strain, and compositional fluctuations in HEOs, indicating that precise control over growth conditions is critical for tuning their surface composition and electronic structure toward more robust electrocatalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Residential Solar-Adopter Income and Demographic Trends: 2024 Update [Slides]

The report describes income, demographic, and other socio-economic trends among U.S. residential rooftop solar adopters. The report is based on address-level data for roughly 4.1 million residential rooftop solar systems installed through 2023, representing 87% of all U.S. systems. With its unique size, geographic scope, and level of detail, this report is intended to serve as a foundational reference document for policy-makers, industry stakeholders, and researchers. Key findings include the following: -The median income of households that installed solar in 2023 was about $\$$115k/year, compared to a U.S. median of $\$$75k/year for all households and $\$$94k/year for all U.S. owner-occupied households. -Compared to owner-occupied households in the same state, 2023 solar-adopter incomes were 7% higher in the median case, and in 10 states, median solar-adopter incomes were below the corresponding median income for all owner-occupied households. -Roughly 49% of solar adopters in 2023 had incomes below 120% of their area median income (AMI), a threshold sometimes used to define “low-and-moderate income” (or LMI), while 26% were below 80% of AMI, often used to define “low-income”. -Solar adoption continues to shift toward less affluent households over time, with the median present-day income of solar adopters dropping from $\$$141k for households that installed systems in 2010 to $\$$115k in 2023. -PV systems installed in 2023 by households earning less than $\$$50k had a median size of 6.4 kW, 33% were third-party owned, and 6% included battery storage, compared to corresponding values of 8.0 kW, 18%, and 14% for households earning more than $\$$200k. -Compared to all households in their respective state, solar adopters in 2023 were slightly more likely to be college educated and to live in rural areas; had higher home values; and were more likely to live outside a disadvantaged community (DAC), be middle-aged, identify as non-Hispanic white, work in a business or financial occupation, and own a single-family home. In conjunction with the report, Berkeley Lab has published an updated accompanying set of online data visualizations that allow users to further explore the underlying data. Berkeley Lab is also offering related analytical support to states, local agencies, and other organizations on issues related to solar adoption among low-to-moderate income households; requests for analytical support may be submitted through this online form.

14 SOLAR ENERGY↗
DOE OSTI2014

Perfectly Matched Layers versus discrete transparent boundary conditions in quantum device simulations

Discrete transparent boundary conditions (DTBC) and the Perfectly Matched Layers (PML) method for the realization of open boundary conditions in quantum device simulations are compared, based on the stationary and time-dependent Schrödinger equation. The comparison includes scattering state, wave packet, and transient scattering state simulations in one and two space dimensions. The Schrödinger equation is discretized by a second-order Crank–Nicolson method in case of DTBC. For the discretization with PML, symmetric second-, fourth-, and sixth-order spatial approximations as well as Crank–Nicolson and classical Runge–Kutta time-integration methods are employed. In two space dimensions, a ring-shaped quantum waveguide device is simulated in the stationary and transient regime. As an application, a simulation of the Aharonov–Bohm effect in this device is performed, showing the excitation of bound states localized in the ring region. The numerical experiments show that the results obtained from PML are comparable to those obtained using DTBC, while keeping the high numerical efficiency and flexibility as well as the ease of implementation of the former method. -- Highlights: •In-depth comparison between discrete transparent boundary conditions (DTBC) and PML. •First 2-D transient scattering state simulations using DTBC. •First 2-D transient scattering state simulations of the Aharonov–Bohm effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Distinct properties of the triplet pair state from singlet fission

Singlet fission, the conversion of a singlet exciton (S 1 ) to two triplets (2 × T 1 ), may increase the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is believed to involve the correlated triplet pair state 1 (TT). Despite extensive research, the nature of the 1 (TT) state and its spectroscopic signature remain actively debated. We use an end-connected pentacene dimer (BP0) as a model system and show evidence for a tightly bound 1 (TT) state. It is characterized in the near-infrared (IR) region (~1.0 eV) by a distinct excited-state absorption (ESA) spectral feature, which closely resembles that of the S 1 state; both show vibronic progressions of the aromatic ring breathing mode. We assign these near-IR spectra to 1 (TT)→S n and S 1 →S n' transitions; S n and S n' likely come from the antisymmetric and symmetric linear combinations, respectively, of the S 2 state localized on each pentacene unit in the dimer molecule. The 1 (TT)→S n transition is an indicator of the intertriplet electronic coupling strength, because inserting a phenylene spacer or twisting the dihedral angle between the two pentacene chromophores decreases the intertriplet electronic coupling and diminishes this ESA peak. In addition to spectroscopic signature, the tightly bound 1 (TT) state also shows chemical reactivity that is distinctively different from that of an individual T 1 state. Using an electron-accepting iron oxide molecular cluster [Fe 8 O 4 ] linked to the pentacene or pentacene dimer (BP0), we show that electron transfer to the cluster occurs efficiently from an individual T 1 in pentacene but not from the tightly bound 1 (TT) state. Thus, reducing intertriplet electronic coupling in 1 (TT) via molecular design might be necessary for the efficient harvesting of triplets from intramolecular singlet fission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Distributed Damage Estimation for Prognostics based on Structural Model Decomposition

Model-based prognostics approaches capture system knowledge in the form of physics-based models of components, and how they fail. These methods consist of a damage estimation phase, in which the health state of a component is estimated, and a prediction phase, in which the health state is projected forward in time to determine end of life. However, the damage estimation problem is often multi-dimensional and computationally intensive. We propose a model decomposition approach adapted from the diagnosis community, called possible conflicts, in order to both improve the computational efficiency of damage estimation, and formulate a damage estimation approach that is inherently distributed. Local state estimates are combined into a global state estimate from which prediction is performed. Using a centrifugal pump as a case study, we perform a number of simulation-based experiments to demonstrate the approach.

Daigle, Matthew↗
DOE OSTI2022

Bandgap analysis and carrier localization in cation-disordered ZnGeN 2

The bandgap of ZnGeN 2 changes with the degree of cation site disorder and is sought in light emitting diodes for emission at green to amber wavelengths. By combining the perspectives of carrier localization and defect states, we analyze the impact of different degrees of disorder on electronic properties in ZnGeN 2 , addressing a gap in current studies, which largely focus on dilute or fully disordered systems. The present study demonstrates changes in the density of states and localization of carriers in ZnGeN 2 calculated using bandgap-corrected density functional theory and hybrid calculations on partially disordered supercells generated using the Monte Carlo method. We use localization and density of states to discuss the ill-defined nature of a bandgap in a disordered material and identify site disorder and its impact on the structure as a mechanism controlling electronic properties and potential device performance. Decreasing the order parameter results in a large reduction of the bandgap. The reduction in bandgap is due, in part, to isolated, localized states that form above the valence band continuum associated with nitrogen coordinated by more zinc than germanium. The prevalence of defect states in all but the perfectly ordered structure creates challenges for incorporating disordered ZnGeN 2 into optical devices, but the localization associated with these defects provides insight into the mechanisms of electron/hole recombination in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of structural, optical, electrical and dielectric properties of catalytic sprayed hausmannite thin film

Hausmannite Mn{sub 3}O{sub 4} thin film have been synthesized using spray pyrolysis method. These films are characterized using X-ray diffraction (XRD), atomic force microscope AFM, UV–vis–NIR spectroscopy and impedance spectroscopy. XRD study confirms the tetragonal structure of the as-deposited films with lattice parameters, a = 5.1822 Å and c = 9.4563 Å and a grain size of about 56 nm. UV–vis–NIR spectroscopy was further used to estimate optical constants such as extinction coefficient, refractive index, band gap and Urbach energy. Moreover, impedance spectroscopy analysis was employed to estimate electrical and dielectrical properties of the sprayed thin films. The activation energy values deduced from DC conductivity and relaxation frequency were almost the same, revealing that the transport phenomena is thermally activated by hopping between localized states. The AC conductivity is found to be proportional to ω{sup s}. The temperature dependence of the AC conductivity and the frequency exponent, s was reasonably well interpreted in terms of the correlated barrier-hopping CBH model. The dielectric properties were sensitive to temperature and frequency. The study of the electrical modulus indicated that the charge carrier was localized. Experimental results concerning optical constants as Urbach energy, dielectric constant, electric modulus and AC and DC conductivity were discussed in terms of the hopping model as suggested by Elliott.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Adsorption-Induced Surface Magnetism

We report the emergence of adsorption-induced magnetism from heterohelicene molecules on a nonmagnetic Cu(100) surface. Spin-polarized low-energy electron microscopy measurements reveal spin-dependent electron reflectivity for enantiopure 7,12,17-trioxa[11]helicene (TO[11]H) monolayers, indicating the formation of a spin-polarized state localized in the topmost copper layer. Control experiments on clean Cu(100) and TO[11]H on highly oriented pyrolytic graphite show no such effect, excluding artifacts and chirality-induced spin selectivity as origins. Spin-polarized density functional theory calculations with hybrid functionals attribute the magnetism to strong chemisorption, which induces hybridization between the molecular HOMO and copper s- and d-states, driving asymmetric spin-polarized charge redistribution at the interface. An extended Newns-Anderson-Grimley model incorporating on-site Coulomb repulsion in Cu d-orbitals reproduces the emergence of interfacial spin polarization above a threshold interaction strength, highlighting the key roles of hybridization parameters and Coulomb correlation. These findings reveal a mechanism for inducing magnetism at molecule-metal interfaces without inherently magnetic components, offering avenues for engineering spin-polarized states in organic-inorganic hybrid systems.

Hubbard model↗
DOE OSTI2013

Dynamics of zero-energy nonspreading non-Gaussian wave packets for a class of central potentials

Zero-energy wave packets, coherent states, are constructed in such a way that they retain their shape during the time evolution for a large class of central potentials. The packets are not of the Gaussian type with −r{sup 2} dependence but, instead, their shape is determined by −r{sup 1/(μ+1/2)} with −1/2<μ<1/2. A very close quantum–classical correspondence is also shown, i.e., the well localized states travel along suitable classical trajectories. -- Highlights: •Central potentials are considered. •Nonspreading, non-Gaussian wave packets are constructed. •Time evolution of the zero-energy packets is studied. •Quantum–classical correspondence is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

ORNL Trusted Corridors Project: Watts Bar Dam Inland Waterway Project

Radiation has existed everywhere in the environment since the Earth's formation - in rocks, soil, water, and plants. The mining and processing of naturally occurring radioactive materials for use in medicine, power generation, consumer products, and industry inevitably generate emissions and waste. Radiological measuring devices have been used by industry for years to measure for radiation in undesired locations or simply identify radioactive materials. Since the terrorist attacks on the United States on 9-11-01 these radiation measuring devices have proliferated in many places in our nation's commerce system. DOE, TVA, the Army Corps and ORNL collaborated to test the usefulness of these devices in our nation's waterway system on this project. The purpose of the Watts Bar Dam ORNL Trusted Corridors project was to investigate the security, safety and enforcement needs of local, state and federal government entities for state-of-the-art sensor monitoring in regards to illegal cargo including utilization of the existing infrastructure. TVA's inland waterways lock system is a recognized and accepted infrastructure by the commercial carrier industry. Safety Monitoring activities included tow boat operators, commercial barges and vessels, recreational watercraft and their cargo, identification of unsafe vessels and carriers, and, monitoring of domestic and foreign commercial vessels and cargo identification. Safety Enforcement activities included cargo safety, tracking, identification of hazardous materials, waterway safety regulations, and hazardous materials regulations. Homeland Security and Law Enforcement Applications included Radiological Dispersive Devices (RDD) identification, identification of unsafe or illicit transport of hazardous materials including chemicals and radiological materials, and screening for shipments of illicit drugs. In the Fall of 2005 the SensorNet funding for the project expired. After several unsuccessful attempts to find a Federal sponsor to continue with the project, the Watts Bar Dam Project was canceled and the Exploranium radiation monitors were removed from the doors of Watts Bar Dam in early 2006. The DHS Domestic Nuclear Detection Office decided to proceed with a Pilot building on the ORNL work performed at the TN and SC weigh stations in the highway sector of the Trusted Corridors project and eventually expanded it to other southern states under the name of Southeastern Corridor Pilot Project (SETCP). Many of the Phase I goals were achieved however real-world test data of private watercraft and barges was never obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

URBAN-NET-TOOLKIT

Strengthening and maintaining secure, functioning, and resilient Critical Infrastructure Systems (CISs) is one of our nation's primary goals, and it requires proactive and coo0rdinated efforts among federal, state, local, public and private owners and operators of CISs. Recent worldwide extreme events have shown how interdependencies across CISs (electric grid, telecommunications, transportation, water networks, etc.) can drastically increase system vulnerability. To understand these complex interdependencies, ORNL has instantiated Urban-NET, a novel decision support system for CIS operators who need to identify vulnerabilities for minimizing the cascading impacts - saving utilities, the federal and state government, and private sector companies potentially billions by avoiding a complete CI failure and/or shutdown. The developed system includes a stack of software tools for preprocessing, modeling, interconnecting multiple CIS datasets as an integrated heterogeneous graph (i.e. network), identifying vulnerabilities through topological analysis, and predicting consequences based on simulations along with visualization.

Chinthavali, Supriya↗
NASA NTRS2013

Public Health Applications of Remotely-sensed Environmental Datasets for the Conterminous United States

NASA Marshall Space Flight Center is collaborating with the University of Alabama at Birmingham (UAB) School of Public Health and the Centers for Disease Control and Prevention (CDC) National Center for Public Health Informatics to address issues of environmental health and enhance public health decision-making using NASA remotely-sensed data and products. The objectives of this study are to develop high-quality spatial data sets of environmental variables, link these with public health data from a national cohort study, and deliver the linked data sets and associated analyses to local, state and federal end-user groups. Three daily environmental data sets were developed for the conterminous U.S. on different spatial resolutions for the period 2003-2008: (1) spatial surfaces of estimated fine particulate matter (PM2.5) exposures on a 10-km grid using the US Environmental Protection Agency (EPA) ground observations and NASA's MODerate-resolution Imaging Spectroradiometer (MODIS) data; (2) a 1-km grid of Land Surface Temperature (LST) using MODIS data; and (3) a 12-km grid of daily Incoming Solar Radiation (Insolation) and heat-related products using the North American Land Data Assimilation System (NLDAS) forcing data. These environmental data sets were linked with public health data from the UAB REasons for Geographic And Racial Differences in Stroke (REGARDS) national cohort study to determine whether exposures to these environmental risk factors are related to cognitive decline, stroke and other health outcomes. These environmental datasets and the results of the public health linkage analyses will be disseminated to end-users for decision-making through the CDC Wide-ranging Online Data for Epidemiologic Research (WONDER) system and through peer-reviewed publications respectively. The linkage of these data with the CDC WONDER system substantially expands public access to NASA data, making their use by a wide range of decision makers feasible. By successful completion of this research, decision-making activities, including policy-making and clinical decision-making, can be positively affected through utilization of the data products and analyses provided on the CDC WONDER system.

Al-Hamdan, Mohammad↗