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DOE OSTI2025

Oxygen Reduction on Platinum-Nickel and Platinum-Cobalt Alloy Based Catalysts for High Temperature Proton Exchange Membrane Fuel Cells

Catalyst layers, with commercial PtNi/TKK (TECNiE52; platinum 46.5 wt%), PtCo/TKK (TEC36E52; platinum 45.8 wt%) catalysts, and an in-house catalyst PtNi-NC (platinum 38.4 wt%), synthesised using acoustic mixer and a tube furnace, are prepared using three different ionomers: 20 wt% Nafion®, 60 wt% polytetrafluoroethylene (PTFE), and an in-house 5 wt% ionomer (‘Ionomer X’). These inks are bar-coated onto carbon paper gas diffusion layers (GDLs), which are cut into 3 cm × 5 cm pieces. The coated layers are tested for oxygen reduction in a commercial gas diffusion electrode (GDE) test cell, FlexCell® (Gaskatel GmbH, Germany), using 85 wt% phosphoric acid at both room temperature and at 155°C. This study evaluates the polynorbornene (PNB)-based in-house ionomer performance as binder and in-house catalyst oxygen reduction reaction (ORR) activity in comparison to commercial products. The catalyst layers are characterised using X-ray diffraction (XRD) analysis, X-ray photoelectron spectroscopy (XPS), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). Among the catalyst layers prepared with PTFE ionomer and tested at 155°C, the in-house catalyst demonstrates the highest ORR activity. Ionomer X proves to be a good candidate to be used as a per- and polyfluoroalkyl-free binder for high-temperature (HT) proton exchange membrane fuel cell (PEMFC) applications.

85 wt% phosphoric acid↗

NASA NTRS1976

Potential improvements in turbofan engine fuel economy

The method developed for initial evaluation of possible performance improvements in the NASA Aircraft Energy Efficiency Program, directed toward improving the fuel economy of turbofan engines, is outlined, and results of the evaluation of 100 candidate engine modifications are presented. The study indicates that fuel consumption improvements of as much as 5% may be possible in current JT3D, JT8D, and JT9D turbofan engines. Aerodynamic, thermodynamic, material, and structural advances are expected to yield fuel consumption improvements on the order of 10 to 15% in advanced turbofan engines, with the greatest improvement stemming from significantly higher cycle pressure ratios. Higher turbine temperature and fan bypass ratios are also expected to contribute to fuel conservation.

Hines, R. W.↗

DOE OSTI2022

Continuous-time probabilistic models for longitudinal electronic health records

Analysis of longitudinal Electronic Health Record (EHR) data is an important goal for precision medicine. Difficulty in applying Machine Learning (ML) methods, either predictive or unsupervised, stems in part from the heterogeneity and irregular sampling of EHR data. Here, we present an unsupervised probabilistic model that captures nonlinear relationships between variables over continuous-time. This method works with arbitrary sampling patterns and captures the joint probability distribution between variable measurements and the time intervals between them. Inference algorithms are derived that can be used to evaluate the likelihood of future using under a trained model. As an example, we consider data from the United States Veterans Health Administration (VHA) in the areas of diabetes and depression. Likelihood ratio maps are produced showing the likelihood of risk for moderate-severe vs minimal depression as measured by the Patient Health Questionnaire-9 (PHQ-9).

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Taming the terminological tempest in invasion science

ABSTRACT Standardised terminology in science is important for clarity of interpretation and communication. In invasion science – a dynamic and rapidly evolving discipline – the proliferation of technical terminology has lacked a standardised framework for its development. The result is a convoluted and inconsistent usage of terminology, with various discrepancies in descriptions of damage and interventions. A standardised framework is therefore needed for a clear, universally applicable, and consistent terminology to promote more effective communication across researchers, stakeholders, and policymakers. Inconsistencies in terminology stem from the exponential increase in scientific publications on the patterns and processes of biological invasions authored by experts from various disciplines and countries since the 1990s, as well as publications by legislators and policymakers focusing on practical applications, regulations, and management of resources. Aligning and standardising terminology across stakeholders remains a challenge in invasion science. Here, we review and evaluate the multiple terms used in invasion science (e.g. ‘non‐native’, ‘alien’, ‘invasive’ or ‘invader’, ‘exotic’, ‘non‐indigenous’, ‘naturalised’, ‘pest’) to propose a more simplified and standardised terminology. The streamlined framework we propose and translate into 28 other languages is based on the terms ( i ) ‘non‐native’, denoting species transported beyond their natural biogeographic range, ( ii ) ‘established non‐native’, i.e. those non‐native species that have established self‐sustaining populations in their new location(s) in the wild, and ( iii ) ‘invasive non‐native’ – populations of established non‐native species that have recently spread or are spreading rapidly in their invaded range actively or passively with or without human mediation. We also highlight the importance of conceptualising ‘spread’ for classifying invasiveness and ‘impact’ for management. Finally, we propose a protocol for classifying populations based on ( i ) dispersal mechanism, ( ii ) species origin, ( iii ) population status, and ( iv ) impact. Collectively and without introducing new terminology, the framework that we present aims to facilitate effective communication and collaboration in invasion science and management of non‐native species.

Soto, Ismael↗

DOE OSTI2021

Performance Evaluation of Comparative Vacuum Monitoring and Piezoelectric Sensors for Structural Health Monitoring of Rotorcraft Components

The costs associated with the increasing maintenance and surveillance needs of aging structures are rising at an unexpected rate. Multi-site fatigue damage, hidden cracks in hard-to-reach locations, disbonded joints, erosion, impact, and corrosion are among the major flaws encountered in today’s extensive fleet of aging aircraft and space vehicles. Aircraft maintenance and repairs represent about a quarter of a commercial fleet’s operating costs. The application of Structural Health Monitoring (SHM) systems using distributed sensor networks can reduce these costs by facilitating rapid and global assessments of structural integrity. The use of in-situ sensors for real-time health monitoring can overcome inspection impediments stemming from accessibility limitations, complex geometries, and the location and depth of hidden damage. Reliable, structural health monitoring systems can automatically process data, assess structural condition, and signal the need for human intervention. The ease of monitoring an entire on-board network of distributed sensors means that structural health assessments can occur more often, allowing operators to be even more vigilant with respect to flaw onset. SHM systems also allow for condition-based maintenance practices to be substituted for the current time-based or cycle-based maintenance approach thus optimizing maintenance labor. The Federal Aviation Administration has conducted a series of SHM validation and certification programs intended to comprehensively support the evolution and adoption of SHM practices into routine aircraft maintenance practices. This report presents one of those programs involving a Sandia Labs-aviation industry effort to move SHM into routine use for aircraft maintenance. The Airworthiness Assurance NDI Validation Center (AANC) at Sandia Labs, in conjunction with Sikorsky, Structural Monitoring Systems Ltd., Anodyne Electronics Manufacturing Corp., Acellent Technologies Inc., and the Federal Aviation Administration (FAA) carried out a trial validation and certification program to evaluate Comparative Vacuum Monitoring (CVM) and Piezoelectric Transducers (PZT) as a structural health monitoring solution to specific rotorcraft applications. Validation tasks were designed to address the SHM equipment, the health monitoring task, the resolution required, the sensor interrogation procedures, the conditions under which the monitoring will occur, the potential inspector population, adoption of CVM and PZT systems into rotorcraft maintenance programs and the document revisions necessary to allow for their routine use as an alternate means of performing periodic structural inspections. This program addressed formal SHM technology validation and certification issues so that the full spectrum of concerns, including design, deployment, performance and certification were appropriately considered. Sandia Labs designed, implemented, and analyzed the results from a focused and statistically relevant experimental effort to quantify the reliability of a CVM system applied to Sikorsky S-92 fuselage frame application and a PZT system applied to an S-92 main gearbox mount beam application. The applications included both local and global damage detection assessments. All factors that affect SHM sensitivity were included in this program: flaw size, shape, orientation and location relative to the sensors, as well as operational and environmental variables. Statistical methods were applied to performance data to derive Probability of Detection (POD) values for SHM sensors in a manner that agrees with current nondestructive inspection (NDI) validation requirements and is acceptable to both the aviation industry and regulatory bodies. The validation work completed in this program demonstrated the ability of both CVM and PZT SHM systems to detect cracks in rotorcraft components. It proved the ability to use final system response parameters to provide a Green Light/Red Light (“GO” – “NO GO”) decision on the presence of damage. In additional to quantifying the performance of each SHM system for the trial applications on the S-92 platform, this study also identified specific methods that can be used to optimize damage detection, guidance on deployment scenarios that can affect performance and considerations that must be made to properly apply CVM and PZT sensors. These results support the main goal of safely integrating SHM sensors into rotorcraft maintenance programs. Additional benefits from deploying rotorcraft Health and Usage Monitoring Systems (HUMS) may be realized when structural assessment data, collected by an SHM system, is also used to detect structural damage to compliment the operational environment monitoring. The use of in-situ sensors for health monitoring of rotorcraft structures can be a viable option for both flaw detection and maintenance planning activities. This formal SHM validation will allow aircraft manufacturers and airlines to confidently make informed decisions about the proper utilization of CVM and PZT technology. It will also streamline future regulatory actions and formal certification measures needed to assure the safe application of SHM solutions.

42 ENGINEERING↗

DOE OSTI2024

Large-Angle Rocking Beam Electron Diffraction of Large Unit Cell Crystals Using Direct Electron Detector

We report a large-angle rocking beam electron diffraction (LARBED) technique for electron diffraction analysis. Diffraction patterns are recorded in a scanning transmission electron microscope (STEM) using a direct electron detector with large dynamical range and fast readout. We use a nanobeam for diffraction and perform the beam double rocking by synchronizing the detector with the STEM scan coils for the recording. Using this approach, large-angle convergent beam electron diffraction (LACBED) patterns of different reflections are obtained simultaneously. By using a nanobeam, instead of a focused beam, the LARBED technique can be applied to beam-sensitive crystals as well as crystals with large unit cells. Here, this paper describes the implementation of LARBED and evaluates the performance using silicon and gadolinium gallium garnet crystals as test samples. We demonstrate that our method provides an effective and robust way for recording LARBED patterns and paves the way for quantitative electron diffraction of large unit cell and beam-sensitive crystals.

4DSTEM↗

DOE OSTI2025

Woody Plant Transformation: Current Status, Challenges, and Future Perspectives

Woody plants, comprising forest and fruit tree species, provide essential ecological and economic benefits to society. Their genetic improvement is challenging due to long generation intervals and high heterozygosity. Genetic transformation, which combines targeted DNA delivery with plant regeneration from transformed cells, offers a powerful alternative to accelerating their domestication and improvement. Agrobacterium tumefaciens, Rhizobium rhizogenes, and particle bombardment have been widely used for DNA delivery into a wide variety of explants, including leaves, stems, hypocotyls, roots, and embryos, with regeneration occurring via direct organogenesis, callus-mediated organogenesis, somatic embryogenesis, or hairy root formation. Despite successes, conventional approaches are hampered by low efficiency, genotype dependency, and a reliance on challenging tissue culture. This review provides a critical analysis of the current landscape in woody plant transformation, moving beyond a simple summary of techniques to evaluate the co-evolution of established platforms with disruptive technologies. Key advances among these include the use of developmental regulators to engineer regeneration, the rise in in planta systems to bypass tissue culture, and the imperative for DNA-free genome editing to meet regulatory and public expectations. By examining species-specific breakthroughs in key genera, including Populus, Malus, Citrus, and Pinus, this review highlights a paradigm shift from empirical optimization towards rational, predictable engineering of woody plants for a sustainable future.

Agrobacterium tumefaciens↗

DOE OSTI2020

Spectroscopic Determination of Stellar Parameters and Oxygen Abundances for Hyades/Field G–K Dwarfs

It has been suggested that Fe abundances of K dwarfs derived from Fe i and Fe ii lines show considerable discrepancies, and oxygen abundances determined from high-excitation O i 7771–5 triplet lines are appreciably overestimated (the problem becoming more serious toward lower T {sub eff}), which, however, has not yet been widely confirmed. With the aim of clarifying this issue, we spectroscopically determined the atmospheric parameters of 148 G–K dwarfs (Hyades cluster stars and field stars) by assuming the classical Fe i/Fe ii ionization equilibrium as usual, and determined their oxygen abundances by applying the non-local thermal equilibrium spectrum fitting analysis to O i 7771–5 lines. It turned out that the resulting parameters did not show any significant inconsistency with those determined by other methods (for example, the mean differences in T {sub eff} and logg from the well-determined solutions of Hyades dwarfs are mostly ≲100 K and ≲0.1 dex). Likewise, the oxygen abundances of Hyades stars are around [O/H] ∼ +0.2 dex (consistent with the metallicity of this cluster) without exhibiting any systematic T {sub eff}-dependence. Accordingly, we conclude that parameters can be spectroscopically evaluated to a sufficient precision in the conventional manner (based on the Saha–Boltzmann equation for Fe i/Fe ii) and oxygen abundances can be reliably determined from the O i 7771–5 triplet for K dwarfs as far as stars of T {sub eff} ≳ 4500 K are concerned. We suspect that previously reported strongly T {sub eff}-dependent discrepancies may have stemmed mainly from overestimation of weak-line strengths and/or improper T {sub eff} scale.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Computer programs for calculation of matrix stability and frequency response from a state-space system description

FORTRAN computer subroutines stemming from requirements to process state variable system equations for systems of high order are presented. They find the characteristic equation of a matrix using the method of Danilevsky, the number of roots with positive real parts using the Routh-Horwitz alternate formulation, convert a state variable system description to a Laplace transfer function using the method of Bollinger, and evaluate that transfer function and obtain its frequency response. A sample problem is presented to demonstrate use of the subroutines.

Seidel, R. C.↗

NASA NTRS2001

Integral Twist Actuation of Helicopter Rotor Blades for Vibration Reduction

Active integral twist control for vibration reduction of helicopter rotors during forward flight is investigated. The twist deformation is obtained using embedded anisotropic piezocomposite actuators. An analytical framework is developed to examine integrally-twisted blades and their aeroelastic response during different flight conditions: frequency domain analysis for hover, and time domain analysis for forward flight. Both stem from the same three-dimensional electroelastic beam formulation with geometrical-exactness, and axe coupled with a finite-state dynamic inflow aerodynamics model. A prototype Active Twist Rotor blade was designed with this framework using Active Fiber Composites as the actuator. The ATR prototype blade was successfully tested under non-rotating conditions. Hover testing was conducted to evaluate structural integrity and dynamic response. In both conditions, a very good correlation was obtained against the analysis. Finally, a four-bladed ATR system is built and tested to demonstrate its concept in forward flight. This experiment was conducted at NASA Langley T~ansonic Dynamics Tunnel and represents the first-of-a-kind Mach-scaled fully-active-twist rotor system to undergo forward flight test. In parallel, the impact upon the fixed- and rotating-system loads is estimated by the analysis. While discrepancies are found in the amplitude of the loads under actuation, the predicted trend of load variation with respect to its control phase correlates well. It was also shown, both experimentally and numerically, that the ATR blade design has the potential for hub vibratory load reduction of up to 90% using individual blade control actuation. Using the numerical framework, system identification is performed to estimate the harmonic transfer functions. The linear time-periodic system can be represented by a linear time-invariant system under the three modes of blade actuation: collective, longitudinal cyclic, and lateral cyclic. A vibration minimizing controller is designed based on this result, which implements classical disturbance rejection algorithm with some modifications. The controller is simulated numerically, and more than 90% of the 4P hub vibratory load is eliminated. By accomplishing the experimental and analytical steps described in this thesis, the present concept is found to be a viable candidate for future generation low-vibration helicopters. Also, the analytical framework is shown to be very appropriate for exploring active blade designs, aeroelastic behavior prediction, and as simulation tool for closed-loop controllers.

Shin, SangJoon↗

NASA NTRS2018

The Ocean Carbon States Database: A Proof-of-Concept Application of Cluster Analysis in the Ocean Carbon Cycle

In this paper, we present a database of the basic regimes of the carbon cycle in the ocean, the 'ocean carbon states', as obtained using a data mining/pattern recognition technique in observation-based as well as model data. The goal of this study is to establish a new data analysis methodology, test it and assess its utility in providing more insights into the regional and temporal variability of the marine carbon cycle. This is important as advanced data mining techniques are becoming widely used in climate and Earth sciences and in particular in studies of the global carbon cycle, where the interaction of physical and biogeochemical drivers confounds our ability to accurately describe, understand, and predict CO2 concentrations and their changes in the major planetary carbon reservoirs. In this proof-of-concept study, we focus on using well-understood data that are based on observations, as well as model results from the NASA Goddard Institute for Space Studies (GISS) climate model. Our analysis shows that ocean carbon states are associated with the subtropical-subpolar gyre during the colder months of the year and the tropics during the warmer season in the North Atlantic basin. Conversely, in the Southern Ocean, the ocean carbon states can be associated with the subtropical and Antarctic convergence zones in the warmer season and the coastal Antarctic divergence zone in the colder season. With respect to model evaluation, we find that the GISS model reproduces the cold and warm season regimes more skillfully in the North Atlantic than in the Southern Ocean and matches the observed seasonality better than the spatial distribution of the regimes. Finally, the ocean carbon states provide useful information in the model error attribution. Model air-sea CO2 flux biases in the North Atlantic stem from wind speed and salinity biases in the subpolar region and nutrient and wind speed biases in the subtropics and tropics. Nutrient biases are shown to be most important in the Southern Ocean flux bias.

carbon cycle↗

DOE OSTI2022

Complex Fermi–Löwdin orbital self-interaction correction

Here, this paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi–Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi–Löwdin orbitals (FLOs) that are used to evaluate the SIC correction to the total energy become complex. Complex FLO-SIC (cFLOSIC) calculations based on the local spin density approximation produce total energies that are generally lower than the corresponding energies found with FLOSIC restricted to real orbitals (rFLOSIC). The cFLOSIC results are qualitatively similar to earlier Perdew–Zunger SIC (PZ-SIC) calculations using complex orbitals. The energy lowering stems from the exchange–correlation part of the self-interaction correction. The Hartree part of the correction is more negative in rFLOSIC. The energy difference between real and complex solutions is greater for more strongly hybridized FLOs in atoms and for FLOs corresponding to double and triple bonds in molecules. The case of N2 is examined in detail to show the differences between the real and complex FLOs. We show that the complex triple-bond orbitals are simple, and physically appealing combinations of π and σ g orbitals that have not been discussed before. Consideration of complex FODs, and resulting unitary transformations, underscores the fact that FLO centroids are not necessarily good guesses for FOD positions in a FLOSIC calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Simulation, Challenge Testing and Validation of Solutions for Residential and Commercial Occupancy Sensing/Counting and CO2 Sensing (Final Report)

Carbon dioxide sensors used for monitoring and control applications in buildings are known to be sensitive to long term drift and can be affected by variations in temperature, humidity, other gas interferents, pressure and other factors that cannot be corrected through the typical auto-calibration methods often embedded in the sensor electronics. This investigation was part of the Category D defined in the ARPA-E Saving Energy Nationwide in Structures With Occupancy Recognition (SENSOR) Financial Assistance Funding Opportunity Announcement No. DE-FOA-0001737, FFDA No. 81.135, January 18, 2017. The FOA defined target criteria for the evaluation of the Category C commercial CO2 sensors selected for review and development through the ARPA-E SENSOR program and charged the Iowa State Category D team with developing an evaluation methodology for Category C sensors in accordance with these criteria. As part of the work, the Iowa State team chose to engage the standards community in the development of the evaluation methodology. Standard development work in the D22.05 Indoor Air and D22.03 Ambient Atmospheres and Source Emissions subcommittees of ASTM International Committee D22 on Air Quality on the evaluation of low cost sensors and provision of guidance for using indoor carbon dioxide concentrations to evaluate indoor air quality and ventilation is of particular relevance to the Category D efforts. To date, three draft standards with specific input by the Iowa State Category D team have passed the subcommittee balloting stage and are being balloted in December 2022 and January 2023 in the main D22 committee. In addition to the aforementioned standards to which the PI was a contributing author, intellectual property developed in this project pertaining to “An Automated System for Evaluation of the Long Term Performance of Carbon Dioxide Sensors” and “An Automated Ground Truth System for Real-Time Reliability Assessment, Capture of Control Decisions and Energy Savings Measurements for Occupancy Recognition Systems and Other Applications” are the other major deliverables of the project. These standards and the developed intellectual property are expected to benefit the public in a number of ways stemming from their provision of means to benchmark the performance of carbon dioxide and other sensor systems. In particular, there is high interest in techniques to demonstrate the performance of low-cost carbon dioxide sensors which can be used for typical HVAC applications (e.g., demand controlled ventilation, outdoor and indoor air monitoring, estimation of occupancy, etc.).

42 ENGINEERING↗

DOE OSTI2020

Meiotic susceptibility for induction of sperm with chromosomal aberrations in patients receiving combination chemotherapy for Hodgkin lymphoma

Improvements in survival rates with gonad-sparing protocols for childhood and adolescence cancer have increased the optimism of survivors to become parents after treatment. Findings in rodents indicate that chromosomal aberrations can be induced in male germ cells by genotoxic exposures and transmitted to offspring and future generations with effects on development, fertility and health. Thus, there is a need for effective technologies to identify human sperm carrying chromosomal aberrations to assess the germ-line risks, especially for cancer survivors who have received genotoxic therapies. The time-dependent changes in the burden of sperm carrying structural chromosomal aberrations were assessed for the first time in a cancer setting, using the AM8 sperm FISH protocol which simultaneously detects abnormalities in chromosomal structure and number in sperm. Nine Hodgkin lymphoma (HL) patients provided 20 semen samples before, during, and after NOVP therapy (Novantrone, Oncovin, Velban and Prednisone) and radiation therapy that produced scattered gonadal doses from <0.05 to 0.6 Gy. Late meiosis was found to be the most sensitive to NOVP treatment for the production of sperm with chromosomal abnormalities, both in structure and number. Earlier stages of spermatogenesis were less sensitive and there was no evidence that therapy-exposed stem cells resulted in increased frequencies of sperm with abnormalities in chromosomal structure or number. This indicates that NOVP therapy may increase the risks for paternal transmission of chromosomal structural aberrations for sperm produced 32 to 45 days after a treatment with these drugs and implies that there are no excess risks for pregnancies conceived more than 6 months after this therapy. This clinical evaluation of the AM8 sperm FISH protocol indicates that it is a promising tool for assessing an individual’s burden of sperm carrying chromosomal structural aberrations as well as aneuploidies after cancer therapy, with broad applications in other clinical and environmental situations that may pose aneugenic or clastogenic risks to human spermatogenesis.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2011

Radiative Energetics of Mineral Dust Aerosols from Ground-Based Measurements

Airborne dust aerosols worldwide contribute a significant part to air quality problems and, to some extent, regional climatic issues (e.g., radiative forcing, hydrological cycle, and primary biological productivity in oceans). Evaluating the direct solar radiative effect of dust aerosols is relatively straightforward due in part to the relatively large SIN ratio in broadband irradiance measurements. The longwave (LW) impact, on the other hand, is rather difficult to ascertain since the measured dust signal level (approx.10 W/sq m) is on the same order as the instrumental uncertainties. Although the magnitude of the LW impact is much smaller than that of the shortwave (SW), it can still have a noticeable influence on the energy distribution of Earth-atmosphere system, particularly due to the strong light-absorptive properties commonly found in many terrestrial minerals. The current effort is part of an ongoing research study to perform a global assessment of dust direct aerosol radiative effects (DARE) during major field deployments of key dust source regions worldwide. In this work we present results stemming from two previous field deployments: the 2006 NASA African Monsoon Multidisciplinary Activities and the 2008 Asian Monsoon Years, both utilizing NASA Goddard's mobile ground-based facility. The former study focused on transported Saharan dust at Sal (16.73degN, 22.93degW), Cape Verde along the west coast of Africa while the latter focused on Asian dust at Zhangye (39.082degN, 100.276degE), China near the source between the Taklimakan and Gobi deserts. Due to the compelling variability in spatial and temporal scale of dust properties during field experiments, a deterministic I-D radiative transfer model constrained by local measurements (i.e., spectral photometry/interferometry and lidar for physical/microphysical, mineralogy, and single-scattering properties) is employed to evaluate dust's local instantaneous SW/LW DARE both at the surface and at the top of the atmosphere along with heating rate profiles for cloud-free atmospheres. In both dust cases the efficiency in the L W DARE is investigated and its significance is compared relative to that of diurnally SW.

Tsay, Si-Chee↗

DOE OSTI2022

Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B,23, 5048 (1981)] self-interaction-correction(PZSIC), as well two variations of the recently developed, locally scaled self-interaction correction (LSIC) [Zope et al.,J. Chem. Phys.151, 214108 (2019)] to study the barrier heights of the BH76 benchmark dataset. Our results show that both PZSIC and especially the LSIC methods improve the barrier heights relative to the local density approximation(LDA). The version of LSIC that uses the iso-orbital indicator z as a scaling factor gives a more consistent improvement than an alternative version that uses an orbital-dependent factor based on the ratio of orbital densities to the total electron density. We show that LDA energies evaluated using the self-consistent and self-interaction-free PZSIC densities can be used to assess density-driven errors. Furthermore, the LDA reaction barrier errors for the BH76 set are found to contain significant density-driven errors for all types of reactions contained in the set, but the corrections due to adding SIC to the functional are much larger than those stemming from the density for the hydrogen transfer reactions and of roughy equal size for the non-hydrogen transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Magnetic Microspheres and Tissue Model Studies for Therapeutical Applications

Hyperthermia is a well known cancer therapy and consists of heating a tumor region to the elevated temperatures in the range of 40-45 C for an extended period of time (2-8 hours). This leads to thermal inactivation of cell regulatory and growth processes with resulting widespread necrosis, carbonization and coagulation. Moreover, heat boosts the tumor response to other treatments such as radiation, chemotherapy or immunotherapy. Of particular importance is careful control of generated heat in the treated region and keeping it localized. Higher heating, to about 56 C can lead to tissue thermo-ablation. With accurate temperature control, hyperthermia has the advantage of having minimal side effects. Several heating techniques are utilized for this purpose, such as whole body hyperthermia, radio-frequency (RF) hyperthermia, ultrasound technique, inductive microwave antenna hyperthermia, inductive needles (thermoseeds), and magnetic fluid hyperthermia (MFH).MFH offers many advantages as targeting capability by applying magnets. However, this technology still suffers significant inefficiencies due to lack of thermal control. This paper will provide a review of the topic and outline the ongoing work in this area. The main emphasis is in devising ways to overcome the technical difficulty in hyperthermia breast therapy of achieving a uniform therapeutic temperature over the required region of the body and holding it steady for an extended period (2-3 hours). The basic shortcomings of the presently utilized heating methods stem from the non-uniform thermal properties of the tissue and the point heating characteristics of the techniques without any thermal control. Our approach is to develop a novel class of magnetic fluids, which have inherent thermoregulating properties. We have identified a few magnetic alloys which can serve as suitable nano to micron-size particle material. The objective is to synthesize, characterize and evaluate the efficacy of Thermo Regulating Magnetic Fluids (TRMF) for hyperthermia therapy. The development of a tissue model and testing the fluid dynamics of particle motion, settling, distribution in the tissue matrix and heat generation will be discussed.

Ramachandran, N.↗

NASA NTRS2007

Advanced NASA Earth Science Mission Concept for Vegetation 3D Structure, Biomass and Disturbance

Carbon in forest canopies represents about 85% of the total carbon in the Earth's aboveground biomass (Olson et al., 1983). A major source of uncertainty in global carbon budgets derives from large errors in the current estimates of these carbon stocks (IPCC, 2001). The magnitudes and distributions of terrestrial carbon storage along with changes in sources and sinks for atmospheric C02 due to land use change remain the most significant uncertainties in Earth's carbon budget. These uncertainties severely limit accurate terrestrial carbon accounting; our ability to evaluate terrestrial carbon management schemes; and the veracity of atmospheric C02 projections in response to further fossil fuel combustion and other human activities. Measurements of vegetation three-dimensional (3D) structural characteristics over the Earth's land surface are needed to estimate biomass and carbon stocks and to quantify biomass recovery following disturbance. These measurements include vegetation height, the vertical profile of canopy elements (i.e., leaves, stems, branches), andlor the volume scattering of canopy elements. They are critical for reducing uncertainties in the global carbon budget. Disturbance by natural phenomena, such as fire or wind, as well as by human activities, such as forest harvest, and subsequent recovery, complicate the quantification of carbon storage and release. The resulting spatial and temporal heterogeneity of terrestrial biomass and carbon in vegetation make it very difficult to estimate terrestrial carbon stocks and quantify their dynamics. Vegetation height profiles and disturbance recovery patterns are also required to assess ecosystem health and characterize habitat. The three-dimensional structure of vegetation provides habitats for many species and is a control on biodiversity. Canopy height and structure influence habitat use and specialization, two fundamental processes that modify species richness and abundance across ecosystems. Accurate and consistent 3D measurements of forest structure at the landscape scale are needed for assessing impacts to animal habitats and biodiversity following disturbance.

Ranson, K. Jon↗