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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Deactivating Emission in Azulene via Solvent-Induced (Anti)Aromaticity

Anti-Kasha emission is a coveted feature in optoelectronics, with promise in areas such as imaging, sensing, and the production of white-light LEDs via dual-photon emission. Despite being a rare feature in organic systems, anti-Kasha emission is readily observed in the deceptively simple molecule azulene, which possesses two bright singlet states in the UV–visible spectrum and readily emits from the S 2 state. With dominant anti-Kasha emission and decades of synthetic study, azulene is a perfect candidate for novel material fabrication; however, large gaps persist in understanding the photophysics of even the simple parent compound. These range from competing, experimentally unverified models of azulene reactivity and aromaticity to the unexplained deactivation of anti-Kasha emission in a host of azulene derivatives. Herein, we use fluorescence and transient absorption spectroscopies to explore the detailed solvent dependence of azulene photophysics. We discover a tunable reduction in the S 2 lifetime via weak complexation with aromatic solvents. Interestingly, our results are independent of polarity, highlighting the primacy of peripherally delocalized 10-π Hückel aromaticity over zwitterionic character. When the dipolar character is enhanced through chemical functionalization, we observe even greater sensitivity to solvent aromaticity and more rapid quenching, revealing the role of conical intersections in azulenes with zwitterionic excited states. Overall, this work provides essential mechanistic insight into the photophysics of azulene and reveals a simple new approach to control the excited-state aromaticity and anti-Kasha emission in this class of materials.

Absorption↗
DOE OSTI2023

Water dissociation at the water–rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

The interaction of water with TiO 2 surfaces is of crucial importance in various scientific fields and applications, from photocatalysis for hydrogen production and the photooxidation of organic pollutants to self-cleaning surfaces and bio-medical devices. In particular, the equilibrium fraction of water dissociation at the TiO 2 –water interface has a critical role in the surface chemistry of TiO 2 , but is difficult to determine both experimentally and computationally. Among TiO 2 surfaces, rutile TiO 2 (110) is of special interest as the most abundant surface of TiO 2 ’s stable rutile phase. While surface-science studies have provided detailed information on the interaction of rutile TiO 2 (110) with gas-phase water, much less is known about the TiO 2 (110)–water interface, which is more relevant to many applications. In this work, we characterize the structure of the aqueous TiO 2 (110) interface using nanosecond timescale molecular dynamics simulations with ab initio-based deep neural network potentials that accurately describe water/TiO 2 (110) interactions over a wide range of water coverages. Simulations on TiO 2 (110) slab models of increasing thickness provide insight into the dynamic equilibrium between molecular and dissociated adsorbed water at the interface and allow us to obtain a reliable estimate of the equilibrium fraction of water dissociation. We find a dissociation fraction of 22 ± 6% with an associated average hydroxyl lifetime of 7.6 ± 1.8 ns. These quantities are both much larger than corresponding estimates for the aqueous anatase TiO 2 (101) interface, consistent with the higher water photooxidation activity that is observed for rutile relative to anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Future projections of storm surge in Hurricane Katrina and sensitivity to meteorological forcing resolution

In this study, we investigated whether and how the storm surge induced by Hurricane Katrina could change if it occurs in a future warmer climate, and the sensitivity of the changes to atmospheric forcing resolution. Climate model simulations of Hurricane Katrina at 27 km, 4.5 km, and 3 km resolutions were used to drive storm surge simulations in historical and future climates using the ADvanced CIRCulation (ADCIRC) model. We found that peak surge height increased significantly in the future with all forcing resolutions. However, the future projection is 22% greater in the 3 km forcing, typical of regional climate models, compared to the 27 km forcing, typical of state-of-the-art global climate models. Additionally, the spatial extent of the future change is highly sensitive to forcing resolution, extending most broadly under the 27 km forcing. Furthermore, we found that storm surge duration decreases in the future with all forcing resolutions due to increasing TC translation speed and decreasing ocean lifetime. However, the future change in the surge duration is sensitive to the forcing resolution, decreasing by 31% in the 27 km forcing and 6% in the 3 km forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Development of an Assessment Methodology That Enables the Nuclear Industry to Evaluate Adoption of Advanced Automation

Nuclear power has a crucial role in providing safe, reliable, and economical carbon-free electricity for today and the future. For continued operation, many of the existing United States nuclear power plants will begin the subsequent license renewal process for extending their operating license periods. As plants extend their expected operating lifetimes, there is a significant opportunity to modernize. These plants have a much stronger business case with these extended mission periods to modernize and significantly enhance their economic viability in current and future energy markets by implementing digital technologies that support innovation, efficiency gains, and business-model transformation. Ensuring continued safety and reliability is crucial. Transformative digital technologies—including automation—that fundamentally change the concept of operation for the nuclear power plant operating model requires a critical focus on the human and technology integration element. Further, the nuclear industry has historically been reluctant to modernize due to having a risk adverse culture and lack of clarity for a transformative new state vision (Joe & Remer, 2019; Thomas et al., 2020). Common barriers include (1) the perceived value and return on investment (ROI) of digital technology, (2) the perceived risk associated with licensing, regulatory, and cybersecurity, and (3) insufficient guidance for performing digital modifications to power generation systems. This work presents a methodology to address these barriers and support the industry in adopting advanced automation and digital technology through developing a transformative vision and implementation strategy that will address the human and technology integration element. This research leverages previous LWRS Program and industry results. It draws specifically on previous LWRS Program research in the areas of advanced alarm systems, computer-based procedures, model informed decision support, and advanced human-system interface displays (e.g., overviews and task-based). The modernization methodology can be used to guide transformative thinking when integrating a set of vendor-specific capabilities to support a new concept of operations and a utility’s end-state vision. The results of this research are organized into six major sections: - Section 1 introduces the need for supporting large-scale digital modifications that will renew the technology base for extended operating life beyond 60 years - Section 2 describes the challenges that the nuclear industry is enduring with modernizing. - Section 3 summarizes the primary standards and guidance. - Section 4 presents earlier work from the LWRS Program regarding the development of a transformative conceptual design for an advanced control room of a hybrid plants. - Section 5 presents a methodology that is designed at addressing the challenges in the industry today in achieving a transformative new state vision and concept of operations. - Conclusions and next steps of this research are provided in Section 6.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1986

Atmospheric CH4, CO and OH from 1860 to 1985

Studies have shown that atmospheric methane, CO and the gaseous OH radical are interdependent: if CH4, CO or OH is perturbed, background concentrations of the other two constituents are affected. Perturbations to OH alter photooxidation rates of numerous natural and anthropogenic trace gases and affect lifetimes of those species that pass from the earth's surface to the free troposphere and stratosphere. It is now known that global atmospheric methane concentrations are increasing; less definite data suggest that carbon monoxide is also increasing. Even before the measurements reported in nine literature references, modeling studies of CH4-CO-OH coupling had led to predictions (Chameides, Liu and Ciceronne, 1977; Sze, 1977; and Hameed, Pinto and Stewart 1979) of future increases of CH4 and CO. A photochemical model is used to look backwards in time by simulating the trace-gas composition of the unpolluted troposphere at the start of the industrial era (taken as 1860) and at intervals up to 1985. It is found that the OH concentration in the background troposphere has decreased significantly and O3 has increased due to increases of CH4 and CO; calculated changes depend on temporal trends of NOx (NOx = NO + NO2), for which no historical data are available. The calculations allow recent trace-gas trends affecting background chemistry and climate to be viewed in a longer-term context.

Thompson, A. M.↗
NASA NTRS1986

Orbital period changes in massive X-ray binaries

Data from long-term pulse-timing observations of Cen X-3 are compiled and analyzed to determine the evolution of the orbital period, and the implications of the results for other massive X-ray binaries are discussed. Third-body effects, tidal effects, and mass-loss/transfer effects are considered as possible causes for the orbital-period decay observed in Cen X-3, and it is concluded that strong tidal coupling between the companion star and the orbital causes the period decay via orbital instability and/or mass loss. Applying these results to the Roche-lobe-overflow models of Savonije (1983), the evolutionary expansion rate of the Cen X-3 companion and the Roche-lobe shrinking rate are estimated as about 2 x 10 to the -7th/yr and about 1 x 10 to the -6th/yr, respectively, implying an X-ray lifetime of about 5000 yr. Estimates of the companion mass-change rate and period decay for Cen X-3 and four other objects are presented in a table.

Kelley, Richard L.↗
DOE OSTI2026

An Optimized Parameterization of Sub‐Grid Scale Advection for Convection Permitting Models

Convection‐permitting models (CPMs) explicitly resolve deep convection yet under‐resolve the organized lateral exchanges among drafts and their environment that control entrainment/detrainment, precipitation efficiency, and mesoscale structure. In this work, we introduce the Optimized Advection Scheme (OAS), which introduces a small rotation of the Cartesian frame of reference for the horizontal winds relative to other variables used in advection that induces cross‐gradient transport to mimic under‐resolved convective mixing. The rotation angle is selected to minimize the Kullback–Leibler divergence between the simulated and satellite observed precipitation intensity distributions, yielding a physically consistent perturbation that is computationally inexpensive and portable. Optimized Advection Scheme is implemented in WRF and evaluated over Amazon (April 2014). It shifts precipitation–precipitable‐water joint distributions toward lighter rain, reduces overly intense rates, and improves mesoscale convective system (MCS) lifetime and propagation. Mechanistically, the added cross‐gradient transport promotes convective detrainment and environmental mixing, which cools and moistens the mid‐troposphere, weakens downward momentum transport, alleviates excessive downwelling shortwave biases, and warms the surface temperature. The optimized rotation angle yields comparable improvements at 4‐km and 1‐km grid spacing, demonstrating resolution‐independent benefits across the CPM gray zone. By targeting the dynamical root of under‐mixed convective circulations, rather than tuning model microphysics or closures, OAS delivers robust, scale‐aware improvements in precipitation statistics, cloud vertical structure, and characteristics of MCS (MCSs), offering a practical pathway to more reliable CPM simulations for weather and climate applications.

CPM↗
NASA NTRS2010

Development of an Instrument Performance Simulation Capability for an Infrared Correlation Radiometer for Troposheric Carbon Monoxide Measurements From Geo

We present the progress toward an analytical performance model of a 2.3 micron infrared correlation radiometer (IRCRg) prototype subsystem for a future geostationary space-borne instrument. The prototype is designed specifically to measure carbon monoxide (CO) from geostationary orbit. NASA's Geostationary Coastal and Air Pollution Events (GEO-CAPE) mission, one of the United States Earth Science and Applications Decadal Survey missions, specifies the use of infrared correlation radiometry to measure CO in two spectral regions for this mission. GEO-CAPE will use the robust IRCR measurement technique at geostationary orbit, nearly 50 times farther away than the Terra/MOPITT orbit, to determine hourly changes in CO across a continental domain. The abundance of CO in Earth's troposphere directly affects the concentration of hydroxyl, which regulates the lifetimes of many tropospheric pollutants. In addition, CO is a precursor to ozone formation; CO is used as a tracer to study the transport of global and regional pollutants; and CO is used as an indicator of both natural and anthropogenic air pollution sources and sinks. We have structured our development project to enable rapid evaluation of future spaceborne instrument designs. The project is part of NASA's Instrument Incubator Program. We describe the architecture of the performance model and the planned evaluation of the performance model using laboratory test data.

OsowskiNeil, Doreen↗
NASA NTRS1983

Assessing photovoltaic module degradation and lifetime from long term environmental tests

The photovoltaic module failure mechanisms related to temperature, humidity, and electrical bias are analyzed using the data collected over a period of 20 years from various sites in the U.S. The approach is based on measuring the rate dependence of the mechanisms on site stress levels, and then using the rate data to analytically estimate the field life by means of computer models of the site environment. A correlation is established between the accelerated constant-stress testing and the time-varying field exposures. Test results are presented for two failure mechanisms for a module design featuring polyvinyl butyral encapsulant for the temperature range of 85 to 100 C and 85-percent relative humidity.

Otth, D. H.↗
DOE OSTI2021

Consensus International Solar Resource Standards and Best Practices Development

Standardization and best practices of data sets and models enable the industry to develop widely accepted protocols adapted to various stages of solar project development and operations. In collaboration with the International Energy Agency Photovoltaic Power Systems Programme Task 16, the National Renewable Energy Laboratory (NREL) developed and regularly updates the Best Practices Handbook for the Collection and Use of Solar Resource Data for Solar Energy Applications. In collaboration with ASTM's radiometry subcommittee, NREL leads the development of various radiometric standards. These contribute to increased accuracy in the measurement of the solar resource available to conversion systems and boost the development and improvement of radiative models. These models can then provide the long-term geographic or climatic distribution of solar radiation for areas where measured solar data are not available. Further, these standards play a preeminent role in all aspects of solar energy projects, including standard conditions, methods and instrumentation, accelerated testing, and service lifetime of materials.

ASTM↗
DOE OSTI2023

Cost Projections for Utility-Scale Battery Storage: 2023 Update

In this work we describe the development of cost and performance projections for utility-scale lithium-ion battery systems, with a focus on 4-hour duration systems. The projections are developed from an analysis of recent publications that include utility-scale storage costs. The suite of publications demonstrates wide variation in projected cost reductions for battery storage over time. We use the recent publications to create low, mid, and high cost projections. Projected storage costs are $245/kWh, $326/kWh, and $403/kWh in 2030 and $159/kWh, $226/kWh, and $348/kWh in 2050. Battery variable operations and maintenance costs, lifetimes, and efficiencies are also discussed, with recommended values selected based on the publications surveyed.

25 ENERGY STORAGE↗
DOE OSTI2026

Cathodic Protection Modeling for Hanford Underground Double-Shell Tank Farms

Hanford stores millions of gallons of radioactive and chemically hazardous waste from the production of weapon materials in tank farms consisting of underground carbon-steel storage tanks surrounded by reinforced concrete. Six of these Hanford tank farms use double-shell storage tanks (DSTs). The DST farms were constructed from 1968 to 1986 with a planned 40–50 year design life, so some are already operating beyond their initial life expectancy. Ultrasonic testing (UT) has indicated significant thinning on the bottom of the secondary (outer) liner of these tanks, believed to arise from groundwater intrusion driving concrete side corrosion. There is no direct access to the steel/concrete interface between the tank and the concrete pad, making it difficult to apply a chemical-based mitigation strategy or to conduct repairs, but cathodic protection (CP) is a possible method to inhibit further concrete-side corrosion. Hanford already uses CP to protect below grade steel piping within the tank farms and connected to the tanks, but this system was not designed to protect the tank bottoms. CP design must account for the structures surrounding the DSTs, including the steel reinforcing bars (rebar) within the concrete pad and vault, various process lines, and the existing CP system. In this study, finite element analysis (FEA) modeling was carried out to simulate CP protection of 1) a single tank and CP anode to develop options for modeling the rebar and to compare to a simpler circuit model and 2) the entire Hanford AN tank farm as a representative example consisting of seven tanks, associated piping, and both existing and new CP anodes. Both circuit and FEA models predict that significant protective current could be delivered to the bottoms of the tanks with the addition of tank-protection anodes below the depth of the tanks. Simulations with only the existing pipe-protection anodes active confirmed that only a very small current to the tank bottoms is predicted under present conditions. Multiple simplified representations of the dome and wall rebar were tested to reduce the computational complexity of the tank-farm simulations, resulting in modeling the rebar as edge elements with a prescribed effective circumference that matches the real rebar surface area. The geometry of the rebar is also simplified into horizontal hoops around the tank walls and radial rebar over the dome with increased effective circumference to retain the target surface area. This simplification was found to greatly reduce the complexity and solution time of the models without large changes in current distributions, especially to the tank bottom. A range of values were tested for model parameters such as soil and concrete resistivities and polarization resistance to investigate their impact on the current and electric potential distributions. Depending on the parameters used, FEA simulations predict some risk of overprotection, particularly on the piping system; since overprotection can also lead to surface damage associated with hydrogen gas generation at the interface (e.g. hydrogen embrittlement or damage to coatings), this needs to be considered when refining the design of the new CP system. Comparison between the FEA models and the circuit model representation demonstrated that the circuit model could not match the predicted FEA current distribution, even when using the exact same surface areas. This discrepancy appeared to be at least partly attributable to the impact of the relative positions of the tank components and anodes to each other and to the ground surface. The FEA model accounts for the relative positions since it solves the governing equations in three dimensions, but the circuit model cannot account for the positioning. In particular, the circuit model underpredicts the current to the tank bottom and overpredicts the current to the dome compared to FEA for the baseline geometry. The FEA models omitted the electrically isolated rebar in the bottom concrete slab. However, a circuit based stray current model estimated that only 2.1% of the total current through the slab would stray into the rebar, corresponding to ~0.21 A for a target current density of 2 mA/ft2 to the tank bottom. The estimated corrosion driven by this amount of stray current is predicted to yield a lifetime of >400 years for the minimum rebar diameter, assuming an acceptable cross-section area loss of 10%.

d'Entremont, Anna [Savannah River National Laborat↗
DOE OSTI2022

Lasers for the observation of multiple order nuclear reactions

Nuclear reaction rates become nonlinear with respect to flux (cm −2 s −1 ) in extreme environments such as those found during stellar nucleosynthesis and terrestrial nuclear detonations. To observe these effects directly in the laboratory, extremely high particle fluences (cm −2 ) are necessary but not sufficient. Reactor-based neutron sources, such as the Institut Laue-Langevin’s high-flux neutron reactor, were previously the closest to meeting this challenge, albeit over ∼hour time scales. In ultra-high flux environments, where multiple reactions occur on picosecond time scales, nuclei are unable to return to their ground states between reactions; consequently, reactions take place on excited nuclei. To accurately model high-flux environments, data on the cross-sections of excited nuclear states are required, which differ significantly from those of ground states due to spin/parity effects. In order to replicate these effects in the laboratory, short high-fluence pulses on the order of the lifetime of a typical nuclear excited state (generally ≲1 ns) are required. Particle beams generated by high-intensity lasers are uniquely positioned to meet this need with the potential to produce fluences of 10 17 protons/cm 2 and 10 22 neutrons/cm 2 over a few pico-seconds or less. In addition to providing a quantitative analysis of the rates of multiple rapid reactions in general, the present work examines a number of laser-based experiments that could be conducted in the near future to observe multiple rapid reactions for laboratory-based astrophysics and the measurement of exotic cross-sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1988

The Flight Telerobotic Servicer Project and systems overview

As part of the Flight Telerobotic Servicer (FTS) project an advanced telerobotic system is being developed to assist in and reduce crew extravehicular activity (EVA) for the U.S. Space Station. The FTS will be used for assembly, maintenance, servicing, and inspection throughout the lifetime of the Space Station. A brief overview of the FTS program is given, and some of the technical and system engineering issues associated with the development of the FTS are explored. A key to the evolutionary capability of the FTS design is the NASREM (NASA Standard Reference Model for telerobot control system) architecture. This architecture provides the framework for future growth and permits a logical blend of teleoperation and autonomous operations as required.

Mccain, Harry G.↗
NASA NTRS1990

Global atmospheric chemistry of CFC-123

The compound 1,1-dichloro--2,2,2-trifluoroethane (CFC-123) has been proposed as an industrial substitute for trichlorofluoromethane (CFC-11). The chemical destruction rates of CFC-123 by various processes is calculated here using a three-dimensional global model of the atmosphere, and it is confirmed that the chief sink of CFC-123 is destruction by OH radicals below 12 km, accounting for 88 percent of its loss. The calculated destruction rate is greatest in the equatorial region below 2 km. The calculated steady-state lifetime of CFC-123 is 1.5 years, much shorter than that of CFC-11, the destruction of which is largely confined to the stratosphere. For equal rates of CFC-123 and CFC-11 emission to the atmosphere, the molar content in the atmosphere and the injection rate of chlorine into the stratosphere are, respectively, 48 and 14 times greater for CFC-11 than for CFC-123 in steady state.

Prinn, Ronald G.↗
NASA NTRS1991

On the nature of the excess 100 micron flux associated with carbon stars

The emission from carbon stars with circumstellar dust shells of different structure, composition, opacity, and age was modeled with the purpose of determining the origin of the excess flux in the FIR and testing the detached shell hypotheses of Willems (1987) and Olofsson et al. (1990). Three possible sources for the excess flux were identified: (1) cool dust in a single extended shell; (2) emission from dust in the intervening interstellar medium; or (3) emission from a two-shell system in which the additional shell is a remnant from an earlier mass-loss episode. It was found that only the two-shell model with a remnant shell which is at least 1 pc thick could explain the 60- and 100-micron flux excesses seen in carbon stars with dust shells of a given opacity. Calculations of time scales for the production of the detached shells and of the carbon star lifetime were found to be consistent with the evolutionary scenario proposed by Willems.

Egan, Michael P.↗
NASA NTRS1993

Eddy mixing coefficient upper limit derived from the photochemical balance of O2

This work is based on the study of the photochemical balance of molecular oxygen in the martian atmosphere by using a one-dimensional model of photochemical reactions involving species derived from CO2 and H2O. The model is basically similar to one used previously for the study of the regulation of CO on a global scale, but the chemical rates are taken from another source. In the present scheme, the regulation of molecular oxygen is studied over timescales of the order of its photochemical lifetime (approximately equals 30 yr), which is much shorter than typical escape timescales. Thus, the escape fluxes are fixed to the values given by 3 and 4. We examine the calculated equilibrium abundances of O2 for given thermal, eddy diffusion coefficients and H2O profiles. The thermal profile is taken from in the lower atmosphere. At higher levels, in order to include the diurnal and seasonal thermal profile variability, we have also used the IRTM data. In order to study the influence of both temperature and pressure profiles on the O2 mixing ratio, we have made several tests corresponding to different martian seasons. The results show that the influence of pressure and temperature is quantitatively weak compared to the one of K and of the water vapor density (H2O). Thus, in the following we have fixed the pressure at the surface to a value of 7 mbar and we have used unique standard thermal profile corresponding to a profile roughly averaged over the year, the season, and the day: T equal 205 K at 0 km altitude, 175 K at 25 km, and 145 K at 50 km.

Rosenqvist, J.↗
NASA NTRS1998

Exploring the Full Range of Properties of Quasar Spectral Distributions

The aim of this work is to support our ISO, far-infrared (IR) observing program of quasars and active galaxies. We have obtained, as far as possible, complete spectral energy distributions (radio-X-ray) of the ISO sample in order to fully delineate the continuum shapes and to allow detailed modelling of that continuum. This includes: ground-based optical, near-IR and mm data, the spectral ranges closest to the ISO data, within 1-2 years of the ISO observations themselves. ISO was launched in Nov 1995 and is currently observing routinely. It has an estimated lifetime is 2 years. All near-IR and optical imaging and spectroscopy are now in hand and in the process of being reduced, mm data collection and proposal writing continues.

Wilkes, B.↗