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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Summary of NDC Capacity Building Workshop and Regional Seismic Travel Time (RSTT) in combination with Data Sharing and Integration Training

The NNSA Seismic Cooperation Program (SCP) sponsored Stephen Myers (LLNL), Michael Begnaud (LANL), Brian Young (SNL) and Istvan Bondar (Research Center for Astronomy and Earth Sciences, Hungary) to serve as a presenters/trainers at the “NDC Capacity Building Workshop and Regional Seismic Travel Time (RSTT) in combination with Data Sharing and Integration Training” September 4-8 2022 in Muscat, Oman (See Appendix A for the agenda). The workshop and training (workshop from here forward) was organized by the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO) Provisional Technical Secretariat (PTS). The first half of the week was devoted to NDC workshop activities, and the second half was devoted to RSTT training. Fifty-five participants from 27 countries and the CTBTO-PTS attended the 5-day workshop (See Appendix B for list of participants and countries of origin). Presentations from the PTS described the International Monitoring System (IMS), International Data Centre (IDC) products, and metrics of regional data utilization. Contributed presentations from each country’s scientists included descriptions of regional and national networks, methods of data analysis, and needs for material and technical assistance. Training included an overview of the RSTT method and instruction on how to locate seismic events with the iLoc program, which utilizes RSTT travel times to reduce bias in event location estimates. Methods of seismic tomography and the need for a high-quality tomographic set, including seismological “ground truth”, were emphasized. Seismological “ground truth” or “GT” is a term that has come to mean both events with known location and events with well-characterized locations that are estimated using seismological data, typically with epicenter accuracy of 5 km or better. Notably, the instructional platform has migrated from UNIX shell scripts to Jupyter Notebooks. Jupyter Notebooks have the advantage being more visually intuitive, including display of graphics within the notebook. Each notebook includes every processing step that participants need to reproduce the entire exercise.

58 GEOSCIENCES↗
DOE OSTI2021

Single-Atom Metal Oxide Sites as Traps for Charge Separation in the Zirconium-Based Metal–Organic Framework NDC–NU-1000

Solvothermal deposition in metal–organic frameworks (MOFs) can be utilized to mount single-metal-atom catalytic species at chemically reactive sites on hexa-Zr(IV)-oxy(oxo,hydroxo,aqua) nodes in nanoscale crystallites of the MOF NDC-NU-1000 in a self-limiting fashion. Upon photoexcitation of the 1,3,6,8-tetrakis( p -benzoato)pyrene chromophores of the parent framework, charge transfer may occur between the chromophores and the installed heterometal sites. Extended X-ray absorption fine structure studies revealed the single-atom nature of the installed species. A combination of steady-state and ultrafast optical spectroscopy was utilized to uncover evidence of a charge-separated (CS) state arising in the metalated samples. The relevant dynamics were characterized with transient photoluminescence and femtosecond transient absorption spectroscopy. Here, we find that a titanium-oxy single atom site gives rise to the longest-lived CS species compared to cobalt and nickel in a similar arrangement. This study provides guidance in designing MOF-based catalytic systems for photocatalysis and solar-fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Analyzing Foreign and Domestic Policy to Determine a Pathway to Achieving the US' NDC with a Focus on Advanced Reactors and Hydrogen

The United states in 2021 released a nationally determined contribution indicating goals to reach 50-52% reduction in CO2 emissions by 2030 compared with 2005 and to achieve zero carbon electricity by 2035. Current policy does not put us on course to achieve these goals, so we investigated policies that could form a pathway to achieve these goals in the US. We focused on the use of advanced nuclear reactors and hydrogen, but analyzed all relevant sectors to achieve our goals. This report also focuses on analyzing existing foreign policies and determining the most effective policies in each sectors. By combining the most effective policies from around the world in each sector, we find that we can set policies that form a pathway that is ambitious enough to meet the NDC goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Role of climate goals and clean-air policies on reducing future air pollution deaths in China: a modelling study

Over 3 million people still die every year from diseases caused by exposure to outdoor PM 2.5 air pollution, and more than a quarter of these premature deaths occur in China. In addition to clean air policies that target pollution emissions, climate policies aimed at reducing fossil-fuel CO 2 emissions (e.g., to avoid 1.5°C of warming) may also dramatically improve air quality and public health. Yet there has been no comprehensive accounting of public health outcomes under different energy pathways and local clean air management decisions in China. In particular, further research is needed to understand the relationships among climate and clean air polices and future health burdens in China, where an aging population will further exacerbate the impacts of air pollution. Using a China-focused integrated assessment model (GCAM-China) and a dynamic emission projection model (DPEC), we project future Chinese air quality in scenarios spanning a range of global climate targets (i.e. 1.5°0C, 2°C, NDC, unambitious, baseline, and 4.5°C) as well as national clean air actions (i.e. 2015-pollution, current-pollution, and ambitious-pollution). We then evaluate the health impacts of PM2·5 air pollution of scenario matrix using the chemical transport model WRF-CMAQ and the latest epidemiological concentration–response (C-R) functions (i.e. GBD2019). We find that, without ambitious climate mitigation (e.g., under current NDC pledges), Chinese deaths related the PM2.5 air pollution do not substantially decrease—and often grow—by mid-century, regardless of clean air policies and air quality improvements. For example, in scenarios that track China’s current NDC pledge and deploy best-available pollution control technologies, PM 2.5 -related deaths in China decrease slightly by 2030 (to 1.2 million per year) but no further by mid-century (Ambitious-pollution-NDC-goals; 1.2 million deaths in 2050) despite substantial and continuous improvements in population-weighted air quality (27.2 to 16.0 µg/m 3 from 2030 to 2050). The contrary trends of improving air quality and increasing PM 2·5 -related deaths in many of our scenarios reveals the extent to which extra efforts are needed to compensate for the established fact of increasing age of China’s population in future. Substantial decreases in China’s PM 2.5 -related deaths and age-standardized death rates (e.g., decreasing by 0.3–0.5 million deaths and 10.2–14.2 per 100,000 population age-standardized death rates per year) thus require the sort of large-scale transition in energy sources entailed by scenarios that meet international climate goals to avoid 1.5°C and 2°C of warming (Ambitious-pollution-2°C- and 1.5°C-goals).

58 GEOSCIENCES↗
DOE OSTI2025

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

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

Centimeter-Scale Pillared-Layer Metal–Organic Framework Thin Films Mediated by Hydroxy Double Salt Intermediates for CO 2 Sensor Applications

Fabrication of metal–organic framework (MOF) thin films over macroscopic surface areas is a subject of great interest for gas sensor application platforms such as optics and microelectronics. However, a direct synthesis of MOF films at ambient conditions, in particular pillared-layer MOF films due to their anisotropic structures, remains a significant challenge. Herein, we demonstrate for the first time a facile construction of dense and continuous pillared-layer MOF thin films on a centimeter scale via an aluminum-doped zinc oxide template and hydroxy double salt (HDS) intermediates at room temperature. A series of Cu(II)-based pillared MOFs with different 1,4-benzenedicarboxylic acid (bdc) ligands were explored for optimizing MOF film formation for CO 2 sensor applications. Nonpolar ligands with lower water solubility preferentially formed crystalline pillared MOF structures from HDS intermediates. A Cu 2 (ndc) 2 (dabco) (ndc = 1,4-naphthalene-bdc; dabco = 1,4-diazabicyclo[2.2.2]octane) MOF demonstrated the most dense and uniform film growth with micrometer thickness over one square centimeter area. This synthetic approach for growing Cu 2 (ndc) 2 (dabco) MOF thin films was successfully translated toward two sensing platforms: a quartz crystal microbalance and an optical fiber sensor. These Cu 2 (ndc) 2 (dabco) MOF-coated sensors displayed sensitivity toward CO 2 and response/recovery time on the scale of seconds, even at moderate humidity levels. Finally, this work provides a road map for producing continuous and anisotropic crystalline MOF thin films over a centimeter scale area on various substrates, which will greatly facilitate their utilization in MOF-based sensor devices, among other applications.

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

The quest for improved air quality may push China to continue its CO 2 reduction beyond the Paris Commitment

China is challenged with the simultaneous goals of improving air quality and mitigating climate change. The “Beautiful China” strategy, launched by the Chinese government in 2020, requires that all cities in China attain 35 μg/m 3 or below for annual mean concentration of PM 2.5 (particulate matter with aerodynamic diameter less than 2.5 μm) by 2035. Meanwhile, China adopts a portfolio of low-carbon policies to meet its Nationally Determined Contribution (NDC) pledged in the Paris Agreement. Previous studies demonstrated the co-benefits to air pollution reduction from implementing low-carbon energy policies. Pathways for China to achieve dual targets of both air quality and CO 2 mitigation, however, have not been comprehensively explored. Here, we couple an integrated assessment model and an air quality model to evaluate air quality in China through 2035 under the NDC scenario and an alternative scenario (Co-Benefit Energy [CBE]) with enhanced low-carbon policies. Results indicate that some Chinese cities cannot meet the PM 2.5 target under the NDC scenario by 2035, even with the strictest end-of-pipe controls. Achieving the air quality target would require further reduction in emissions of multiple air pollutants by 6 to 32%, driving additional 22% reduction in CO 2 emissions relative to the NDC scenario. Results show that the incremental health benefit from improved air quality of CBE exceeds 8 times the additional costs of CO 2 mitigation, attributed particularly to the cost-effective reduction in household PM 2.5 exposure. The additional low-carbon energy polices required for China’s air quality targets would lay an important foundation for its deep decarbonization aligned with the 2 °C global temperature target.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Deformation behavior of CP-titanium under strain path changes: Experiment and crystal plasticity modeling

The deformation behavior of commercially pure rolled titanium subjected to strain path changes is studied using experiments and a crystal plasticity model. Four different loading combinations are performed at room temperature to study the activation of slip, twinning, de-twinning and double-twinning in hexagonal closed packed titanium. The strain paths considered are: rolling direction compression (RDC) followed by normal direction compression (NDC), RDC followed by transverse direction compression (TDC), NDC followed by RDC, and NDC followed by TDC. An EBSD-based analysis of the distribution of boundary misorientation angles before and after reload was developed to analyze the evolution of {$10\bar{1}2$} tensile and {$11\bar{2}2$} compression twins. This analysis supports the model results concerning the treatment of twin reorientation. A de-twinning and double-twinning model accounting for back stress effects, an important feature of strain path changes, is implemented within the framework of the visco-plastic self-consistent (VPSC) model along with a dislocation density (DD) based hardening scheme. In the model, plasticity is accommodated by prismatic $\langle$a$\rangle$, basal $\langle$a$\rangle$ and pyramidal $\langle$c+a$\rangle$ slip modes, and {$10\bar{1}2$} tensile and {$11\bar{2}2$} compression twinning modes. The VPSC model predicts the evolution of twinning, de-twinning and double-twinning processes for both tensile and compression twinning modes under strain path change. The model predicts macroscopic stress-strain response, texture evolution, and twin volume fraction that are in agreement with experimental observations. The evolution of texture is investigated in detail by separately analyzing the twinned domains, rather than the evolution of the global texture.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modulation of crystal growth and structure within cerium-based metal–organic frameworks

The intriguing catalytic properties of cerium-based materials have motivated the development of Ce-based metal–organic frameworks (MOFs). However, the controlled crystallization of Ce MOFs remains nascent due to complications with the high reduction potential of Ce 4+ species. Modulators offer a route in other well-studied coordination networks to slow down crystallization processes to allow for corrective, uniform crystal growth. Herein, we report an investigation of modulator identity and concentration on the synthesis of a Ce-UiO-type MOF with 2,6-naphthalenedicarboxylic acid (NDC) as a linker. At low concentrations using both benzoic acid and trifluoroacetic acid, we observed a mononuclear Ce 3+ MOF (NU-350) through single-crystal X-ray diffraction studies. Higher modulator concentrations yielded pure-phase Ce-UiO-NDC, with uniform particle sizes observed with utilizing benzoic acid as a modulator. Moreover, we demonstrated the transferability of this synthesis through the pure-phase synthesis of Ce-UiO-66 with benzoic acid as a modulator. High-resolution transmission electron microscopy showed a single crystalline domain within Ce-UiO-NDC.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Active Learning-driven Quantitative Synthesis-Structure-Property Relations for Improving Performance and Revealing Active Sites of Nitrogen-Doped Carbon for the Hydrogen Evolution Reaction

While quantitative structure-properties relations (QSPRs) have been developed successfully in multiple fields, catalyst synthesis affects structure and in turn performance, making simple QSPRs inadequate. Furthermore, catalysts often have multiple active sites preventing one from obtaining insights into structure-property relations. Here, we develop a data-driven quantitative synthesis-structure-property relation (QS2PRs) methodology to elucidate correlations between catalyst synthesis conditions, structural properties as well as observed performance and to provide fundamental insights into active sites and a systematic way to optimize practical catalysts. Here, we demonstrate the approach to the synthesis of nitrogen-doped catalysts (NDC) made via pyrolysis for the performance of the electrochemical hydrogen evolution reaction (HER), quantified by the onset potential and the current density. We determine crystallinity, nitrogen species type and fraction, surface area, and pore structure of the NDC’s using XRD, XPS, and BET characterization. We demonstrated that an active learning-based optimization combined with various elementary machine learning tools (regression, principal component analysis, partial least squares) can efficiently identify optimum pyrolysis conditions to tune structural characteristics and performance with concomitant savings in materials and experimental time. Unlike previous reports on the importance of pyridinic or graphitic nitrogen, we discover that the electrochemical performance is not driven by a single catalyst property; rather, it arises from a multivariate influence of nitrogen dopants, pore structure and disorder in the NDC materials. Identification of active sites can help mechanistic understanding and further catalyst improvement.

42 ENGINEERING↗
DOE OSTI2021

How Much Could Article 6 Enhance Nationally Determined Contribution Ambition Toward Paris Agreement Goals Through Economic Efficiency?

The Paris Agreement of 2015 uses Nationally Determined Contributions (NDCs) to achieve its goal to limit climate change to well below 2°C. Article 6 allows countries to cooperatively implement NDCs provided they do not double-count mitigation. We estimate that economic efficiency gains from cooperative implementation of existing NDC goals using Article 6 could reduce the cost of achieving NDC goals in 2030 to all parties by ~$\$300$ × 10 9 , which if reinvested in additional emissions mitigation could add 9 billion tons CO 2 /year mitigation, beyond the 8 billion tons CO 2 /year currently pledged in 2030. We estimate that more than half of the 2030 gains could come from nature-based measures, but long-term potential for nature-based measures is more limited. How much or even if this economic potential can be realized is uncertain and will depend on both the rules and their implementation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Preservation of high-pressure volatiles in nanostructured diamond capsules

High pressure induces dramatic changes and novel phenomena in condensed volatiles(1,2) that are usually not preserved after recovery from pressure vessels. In this study we report a process that pressurizes volatiles into nanopores of type 1 glassy carbon precursors, converts glassy carbon into nanocrystalline diamond by heating and synthesizes free-standing nanostructured diamond capsules (NDCs) capable of permanently preserving volatiles at high pressures, even after release back to ambient conditions for various vacuum-based diagnostic probes including electron microscopy. As a demonstration, we perform a comprehensive study of a high-pressure argon sample preserved in NDCs. Synchrotron X-ray diffraction and high-resolution transmission electron microscopy show nanometre-sized argon crystals at around 22.0 gigapascals embedded in nanocrystalline diamond, energy-dispersive X-ray spectroscopy provides quantitative compositional analysis and electron energy-loss spectroscopy details the chemical bonding nature of high-pressure argon. The preserved pressure of the argon sample inside NDCs can be tuned by controlling NDC synthesis pressure. To test the general applicability of the NDC process, we show that high-pressure neon can also be trapped in NDCs and that type 2 glassy carbon can be used as the precursor container material. Additional experiments on other volatiles and carbon allotropes open the possibility of bringing high-pressure explorations on a par with mainstream condensed-matter investigations and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A small heterocyclic molecule as a multistate transistor: a quantum many-body approach

Weakly coupled molecular junctions are an active and important field of research due to their non-linear charge carrier transport. In this study, we investigate transport properties in a weakly coupled molecule, B 2 C 2 N 2 H 6 , using a combined quantum many-body approach and kinetic (master) equations. Various non-linear current–voltage characteristics such as negative differential conductance (NDC), rectifications, and Coulomb staircase, which are the hallmarks of multistate transport devices, have been obtained. We further explore the effect of different perturbations such as gate voltage and perpendicular magnetic field on molecular transport. Depending on the strength of the applied perturbing field, several phenomena such as current switching, and suppression of NDC, have been realized in the device. This study demonstrates small molecules as promising components in next-generation nano-devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pathways of China's PM 2.5 air quality 2015–2060 in the context of carbon neutrality

Clean air policies in China have substantially reduced particulate matter (PM 2.5 ) air pollution in recent years, primarily by curbing end-of-pipe emissions. However, reaching the level of the World Health Organization (WHO) guidelines may instead depend upon the air quality co-benefits of ambitious climate action. Here, we assess pathways of Chinese PM 2.5 air quality from 2015 to 2060 under a combination of scenarios that link global and Chinese climate mitigation pathways (i.e. global 2°C- and 1.5°C-pathways, National Determined Contributions (NDC) pledges and carbon neutrality goals) to local clean air policies. We find that China can achieve both its near-term climate goals (peak emissions) and PM 2.5 air quality annual standard (35 μg/m3) by 2030 by fulfilling its NDC pledges and continuing air pollution control policies. However, the benefits of end-of-pipe control reductions are mostly exhausted by 2030, and reducing PM 2.5 exposure of the majority of the Chinese population to below 10 μg/m 3 by 2060 will likely require more ambitious climate mitigation efforts such as China's carbon neutrality goals and global 1.5°C-pathways. Our results thus highlight that China's carbon neutrality goals will play a critical role in reducing air pollution exposure to the level of the WHO guidelines and protecting public health.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Next Generation of MeV Energy X-ray Sources for Use in the Inspection of Additively Manufactured Parts for Industry

In September 2022, we investigated whether we can change the way we perform non-destructive characterization (NDC) of dense, micrometer-scale objects, e.g., additively manufactured (AM) parts, using the BELLA inverse Compton source (ICS). X-ray computed tomography (CT) is the most suitable technique for NDC of these objects, but often requires x-rays with MeV energy for penetration, sub-mm spatial resolution for small structures, a narrow spectrum for low-artifact images, and the ability to tune x ray energy to image a wide range of materials. The BELLA ICS has the unique potential to produce such an x-ray beam with a repetition rate high enough for CT. We scanned a geometric calibration phantom, fabricated by LLNL, a bearing, and an AM part manufactured by Renishaw. We reconstructed the first CT images of their kind. The results are very promising, and LLNL will present our findings at an SPIE conference.

42 ENGINEERING↗