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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind those for single reference methods. We develop an algorithm for the CASSCF orbital optimization that uses sparsity in the atomic orbital (AO) basis set to increase the applicability of CASSCF. Our implementation of this algorithm uses graphical processing units (GPUs) and has allowed us to perform CASSCF computations on molecular systems containing more than one thousand atoms. Additionally, we have implemented analytic gradients of the CASSCF energy; the gradients also benefit from GPU acceleration as well as sparsity in the AO basis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solid state photon upconversion utilizing thermally activated delayed fluorescence molecules as triplet sensitizer

The ability to upconvert light is useful for a range of applications, from biological imaging to solar cells. But modern technologies have struggled to upconvert incoherent incident light at low intensities. Here, we report solid state photon upconversion employing triplet-triplet exciton annihilation in an organic semiconductor, sensitized by a thermally activated-delayed fluorescence (TADF) dye. Compared to conventional phosphorescent sensitizers, the TADF dye maximizes the wavelength shift in upconversion due to its small singlet-triplet splitting. The efficiency of energy transfer from the TADF dye is 9.1%, and the conversion yield of sensitizer exciton pairs to singlet excitons in the annihilator is 1.1%. Our results demonstrate upconversion in solid state geometries and with non-heavy metal-based sensitizer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Optimalization activity of ZnO NR/TiO2 NR-P3HT as an active layer based on hybrid bulk heterojunction on dye sensitized solar cell (DSSC)

Dye sensitized solar cell (DSSC) with metal inorganic and conjugated organic polymer mixture, ZnO NR/TiO{sub 2} NR-P3HT as an active layer based on hybrid bulk heterojunction has been studied. The hybrid material was used to optimize DSSC performs for better efficiency than only TiO{sub 2} as an electrode. Synthesis of TiO{sub 2} nanorods (NR) was conducted by ball milling 1000 rpm for 4 hours and strong base reaction by hydrothermal process at 120 °C overnight. And the ZnO NR was synthesized from Zn(NO{sub 3}){sub 2}.4H{sub 2}O precusor by hydrotermal process at 90 °C for 5 hours and calcined on various temperature s of 400, 600, and 800 °C. ZnO NR was coated into an Tndium Tin Oxide (TTO) glass to collecting electron s effectively, where TiO{sup 2} NR were incorporated with poly(3 -hexylthiophene) (P3HT) on various concentration s of 5, 10, 15 mg/mL to obtain a larger surface area. Material characterization were performed by X -Ray Diffraction (XRD) and Uv-Vis spectrophotometer. For an application of DSSC were measured by T-V Keithley Multimeter and the efficiency of DSSC at various P3HT’s concentrations of 5, 10, 15 mg/mL were 7.44 × 10{sup −3}, 0.0114, 0.0104, respectively. The maximum efficiency of DSSC was showed when TiO{sup 2} NR-P3HT’s concentration was 10 mg/mL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Geometry of electromechanically active structures in Gadolinium - doped Cerium oxides

Local distortions from average structure are important in many functional materials, such as electrostrictors or piezoelectrics, and contain clues about their mechanism of work. However, the geometric attributes of these distortions are exceedingly difficult to measure, leading to a gap in knowledge regarding their roles in electromechanical response. This task is particularly challenging in the case of recently reported non-classical electrostriction in Cerium-Gadolinium oxides (CGO), where only a small population of Ce-O bonds that are located near oxygen ion vacancies responds to external electric field. We used high-energy resolution fluorescence detection (HERFD) technique to collect X-ray absorption spectra in CGO in situ, with and without an external electric field, coupled with theoretical modeling to characterize three-dimensional geometry of electromechanically active units.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Inhibition of USP7 activity selectively eliminates senescent cells in part via restoration of p53 activity

The accumulation of senescent cells (SnCs) is a causal factor of various age-related diseases as well as some of the side effects of chemotherapy. Pharmacological elimination of SnCs (senolysis) has the potential to be developed into novel therapeutic strategies to treat these diseases and pathological conditions. Here we show that ubiquitin-specific peptidase 7 (USP7) is a novel target for senolysis because inhibition of USP7 with an inhibitor or genetic depletion of USP7 by RNA interference induces apoptosis selectively in SnCs. The senolytic activity of USP7 inhibitors is likely attributable in part to the promotion of the human homolog of mouse double minute 2 (MDM2) ubiquitination and degradation by the ubiquitin–proteasome system. This degradation increases the levels of p53, which in turn induces the pro-apoptotic proteins PUMA, NOXA, and FAS and inhibits the interaction of BCL-XL and BAK to selectively induce apoptosis in SnCs. Further, we show that treatment with a USP7 inhibitor can effectively eliminate SnCs and suppress the senescence-associated secretory phenotype (SASP) induced by doxorubicin in mice. These findings suggest that small molecule USP7 inhibitors are novel senolytics that can be exploited to reduce chemotherapy-induced toxicities and treat age-related diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning

The macrodomain of severe acute respiratory syndrome coronavirus 2 nonstructural protein 3 is required for viral pathogenesis and is an emerging antiviral target. We previously performed an x-ray crystallography–based fragment screen and found submicromolar inhibitors by fragment linking. However, these compounds had poor membrane permeability and liabilities that complicated optimization. Here, we developed a shape-based virtual screening pipeline—FrankenROCS. We screened the Enamine high-throughput collection of 2.1 million compounds, selecting 39 compounds for testing, with the most potent binding with a 130 μM median inhibitory concentration (IC 50 ). We then paired FrankenROCS with an active learning algorithm (Thompson sampling) to efficiently search the Enamine REAL database of 22 billion molecules, testing 32 compounds with the most potent binding with a 220 μM IC 50 . Further optimization led to analogs with IC 50 values better than 10 μM. This lead series has improved membrane permeability and is poised for optimization. FrankenROCS is a scalable method for fragment linking to exploit synthesis-on-demand libraries.

Science & Technology - Other Topics↗
DOE OSTI2017

Activity and Stability of (Pr 1-x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells: Part V. In Situ Studies of Phase Evolution

This study is to complement an early report (the manuscript is attached for review purpose) on the role of interlayer on activity and performance stability in praseodymium nickelates. The aforementioned report showed a remarkable 48% increase in power density while switching from common GDC interlayer to a new interlayer chemistry (PGCO). Furthermore, a stable long-term performance was linked with suppressed reaction between the cathode and PGCO interlayer. In this article, we report in situ studies of the phase evolution. The high energy XRD studies at a synchrotron source showed fully suppressed phase transition in praseodymium nickelates with PGCO interlayer, while the electrodes on the GDC interlayer undergo substantial phase transformation. Furthermore, in operando and post-test XRD analyses shown fully suppressed structural changes in electrodes operated in full cells at 750°C and 0.80 V for 500 hours. SEM-EDS analysis showed that the formation of PrO x at the cathode-interlayer interface may play a role in a decrease of mechanical integrity of the interfaces, due to thermal expansion mismatch, leading to a local stress between the two phases. Furthermore, phase evolution at a narrow interface may propagate toward the electrode bulk, leading to structural changes Q1 and performance degradation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Laser induced damage in coatings for cryogenic Yb:YAG active mirror amplifiers

We report results of a study of the laser induced damage threshold (LIDT) behavior of ion beam sputtered H f O 2 / S i O 2 multilayer coatings on Yb:YAG using 1-on-1 and N-on-1 test protocols. The tests were conducted at ambient, vacuum, and cryogenic conditions using 280 ps pulses at λ <#comment/> = 1030 n m . The 1-on-1 LIDT of antireflection (AR) stacks is found to be only slightly reduced under vacuum and cryogenic conditions, while that of high reflectivity (HR) stacks is insensitive to environmental conditions within the uncertainty of the measurements. Cryogenic N-on-1 tests show the LIDT of the HR coating is almost the same as in the 1-on-1 tests. Conversely, the cryogenic N-on-1 test of the AR coating shows damage at ∼ <#comment/> 13 J / c m 2 , a fluence lower than the 20.4 J / c m 2 of 1-on-1 tests. The AR damage behavior is found to be affected by imperfections at the Yb:YAG surface. These findings show that high surface quality is required to increase energy extraction from active mirror laser amplifiers.

Wang, Hanchen↗
DOE OSTI2022

Hierarchical Conceptual Model Event and Activity Domains for Forecasting State-Sponsored Civil Nuclear Power Activities

In FY20, the Savannah River National Laboratory and the Sanghani Center for Artificial Intelligence and Data Analytics (Virginia Tech) entered a collaboration funded by the Department of Energy’s Office of Defense Nuclear Nonproliferation Research and Development to develop a machine learning based modeling pipeline to extract proliferation events of interest from open data sources. The prototype modeling pipeline that was developed relies on the use of time dependent word embedding models to identify contextual shifts in key words and phrases that act as indicators of events of interest. The FY20- 21 efforts were focused on a narrow topical domain of forecasting “fissile core fabrication” at the Savannah River Site prior to its official announcement in 2018. In FY22, the research team was funded to continue development of the modeling pipeline by applying it to the problem of forecasting new, and/or significant changes to existing, civil nuclear power reactors around the world. In this effort, the development will focus on proving applicability to a broader topical domain and in data environments that may contain more sparse information, relative to the United States. In this report, the worldwide landscape of civil nuclear reactors is outlined, the timeline of interest is defined, and a hierarchical conceptual model is established to identify the activity domains of interest and the event domains of interest. This preliminary effort will guide the curation of a glossary of key terms for data acquisition, as well as the downstream modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

CHANDRA X-RAY AND HUBBLE SPACE TELESCOPE IMAGING OF OPTICALLY SELECTED KILOPARSEC-SCALE BINARY ACTIVE GALACTIC NUCLEI. II. HOST GALAXY MORPHOLOGY AND AGN ACTIVITY

Binary active galactic nuclei (AGNs) provide clues to how gas-rich mergers trigger and fuel AGNs and how supermassive black hole (SMBH) pairs evolve in a gas-rich environment. While significant effort has been invested in their identification, the detailed properties of binary AGNs and their host galaxies are still poorly constrained. In a companion paper, we examined the nature of ionizing sources in the double nuclei of four kiloparsec-scale binary AGNs with redshifts between 0.1 and 0.2. Here, we present their host galaxy morphology based on F336W ( U -band) and F105W ( Y -band) images taken by the Wide Field Camera 3 on board the Hubble Space Telescope . Our targets have double-peaked narrow emission lines and were confirmed to host binary AGNs with follow-up observations. We find that kiloparsec-scale binary AGNs occur in galaxy mergers with diverse morphological types. There are three major mergers with intermediate morphologies and a minor merger with a dominant disk component. We estimate the masses of the SMBHs from their host bulge stellar masses and obtain Eddington ratios for each AGN. Compared with a representative control sample drawn at the same redshift and stellar mass, the AGN luminosities and Eddington ratios of our binary AGNs are similar to those of single AGNs. The U − Y color maps indicate that clumpy star-forming regions could significantly affect the X-ray detection of binary AGNs, e.g., the hardness ratio. Considering the weak X-ray emission in AGNs triggered in merger systems, we suggest that samples of X-ray-selected AGNs may be biased against gas-rich mergers.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Orbital operations study. Volume 2: Interfacing activities analyses. Part 3: Data management activity group

A summary of the findings of the data management group of the orbital operations study is presented. Element interfaces, alternate approaches, design concepts, operational procedures, functional requirements, design influences, and approach selection are described. The following interfacing activities are considered: (1) communications, (2) rendezvous, (3) stationkeeping, and (4) detached element operations.

Mehrbach, E.↗