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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes

The catalytic mechanism of N 2 fixation by nitrogenase remains unresolved in how the strong N≡N bond is activated and why the reductive elimination of H 2 is required. Here, we use density functional theory and physiologically relevant thermal simulations to elucidate the mechanism of the complete nitrogenase catalytic cycle. Over the accumulation of four reducing equivalents, we find that protons and electrons transfer to the FeMo cofactor to weaken and break its bridge Fe–S bond, leading to temporary H 2 S formation that exposes the Fe sites to weakly bind N 2 . Remarkably, we find that subsequent H 2 formation is responsible for chemical activation to an N=N double bond accompanied by a low barrier for H 2 release. We emphasize that finite temperature effects smooth out mechanistic differences between DFT functionals observed at 0 K, thus leading to a consistent understanding as to why H formation is an obligatory step in N 2 adsorption and activation.

DFT↗
DOE OSTI2024

Operando study of HfO 2 atomic layer deposition on partially hydroxylated Si(111)

The introduction of atomic layer deposition (ALD), to the microelectronics industry has introduced a large number of new possible materials able to be deposited in layers with atomic thickness control. One such material is the high-κ oxide HfO 2 ; thermally stable and ultrathin HfO 2 films deposited by ALD are a significant contender to replace SiO 2 as the gate oxide in capacitor applications. We present a mechanistic study of the first deposition cycle of HfO 2 on the Si(111) surface using tetrakis(dimethylamido) hafnium (TDMAHf) and water as precursors using operando ambient pressure x-ray photoelectron spectroscopy. Here, we show that the hydroxylation of the clean Si(111) surface by residual water vapor, resulting in a 0.3 monolayer coverage of hydroxyls, leads to instantaneous full surface coverage of TDMAHf. The change in the atomic ratio of Hf to C/N found during the first deposition half-cycle, however, does not match the assumed immediate ligand loss through reaction with surface hydroxyls. One would expect an immediate loss of ligands, indicated by a Hf:N ratio of approximately 1:3 as TDMAHf deposits onto the surface; however, a Hf:N ratio of 1:3.6 is observed. The partial hydroxylation on the Si(111) surface leads to binding through the TDMAHf ligand N atoms resulting in both N and CH 3 being found remaining on the surface post water half-cycle. Although there is evidence of ligand exchange reactions occurring at Si–OH sites, it also seems that N binding can occur on bare Si, highlighting the complexity of the substrate/precursor reaction even when hydroxyls are present. Moreover, the initial low coverage of Si–OH/Si–H appears to severely limit the amount of Hf deposited, which we hypothesize is due to the specific geometry of the initial arrangement of Si–OH/Si–H on the rest- and adatoms.

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

Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide

With the urgent need to provide an efficient and reliable protection for people from fatal chemical and biological weapons, our fundamental understanding of how toxins interact with filters is far from complete. The situation is further complicated by natural difficulties of performing experimental measurements with lethal toxins. Unlike experiments, computational modeling offers an attractive and safe yet reliable way of studying behavior of toxic agents on a variety of substrates at a great level of detail. Here, we report DFT-based quantum-chemical calculations of adsorption and decomposition of DMMP, sarin and soman on MoO 2 (011) surface. Our calculations show that MoO 2 strongly adsorbs toxic nerve agents and quickly decomposes them. Decomposition of DMMP on the MoO 2 (011) surface proceeds via the PO-CH 3 bond breaking and a formation of a surface methoxy group. The calculated activation barrier for this reaction is 131.5 kJ mol -1 . Unlike DMMP, decomposition of sarin and soman proceeds via the dealkylation reaction yielding propene and 3,3-dimethyl-1-butene, respectively. Decomposition of sarin requires a remarkably low energy (53.7 kJ mol- 1 ), whereas the similar reaction in soman requires 50 kJ mol -1 more energy. We also make specific predictions to guide Ambient-Pressure X-ray Photoelectron Spectroscopy (APXPS) experiments on sarin interaction with MoO 2 samples. We conclude that MoO 2 serves as an efficient substrate able of degrading toxins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Northward propagation of the Gulf of Elat-Aqaba constrained by cosmogenic burial ages and magnetostratigraphy of onshore sediments

The Gulf of Elat-Aqaba (GEA), located in the southern part of the Dead Sea Transform (DST), is one of the most active segments of the Dead Sea fault system. Yet, some fundamental details concerning its evolution in space and time are still not fully understood. To better constrain the tectonic history of this region, we study a succession of alluvial, lacustrine, and fluvial deposits in the north-western edge of the GEA, which belong to the Quaternary Eilot and Garof Fms. The Eilot Fm. represents low-energy shallow freshwater bodies and sabkhas, which predate the development of the deep part of the basin. Later, in response to the subsidence of the basin, the Garof Fm. was deposited in alluvial fans that built up following the increase in the depositional energy. Cosmogenic burial ages combined with magnetostratigraphy show that these Fms. were deposited as early as 3.03 Ma and as late as 1.65 Ma, depending on the applied age model. Considering the present depth of the northern GEA, this age indicates a maximum subsidence rate of the head of the GEA of ~1.98mm/yr. We suggest that faults along the onshore margin of the deep basin were active during the deposition of the Garof Fm. and subsequently became inactive, while the faulting activity migrated toward the center of the basin. In conclusion, closed Holocene basins north of the present seashore, such as the Elat and Evrona playas, which may represent a modern analogue to the Plio-Pleistocene morphology, raise the possibility that the GEA head is still propagating northward.

58 GEOSCIENCES↗
DOE OSTI2022

Phase Identification in Real Distribution Networks with High PV Penetration Using Advanced Metering Infrastructure Data

Many distribution network monitoring and control applications - including state estimation, volt/VAR optimization, and network reconfiguration - rely on accurate network models; however, the network models maintained by utilities can become outdated because of restoration activities, network reconfiguration, and missing data. With the widespread deployment of advanced metering infrastructure (AMI), abundant measurement data from low-voltage secondary networks are available. The AMI measurement data can be used for phase identification to improve the network models. Although the existing phase identification techniques work well in passive distribution feeders that do not have photovoltaic (PV) generation, they can fail to accurately identify the phases in the presence of PV. This paper proposes a robust phase identification algorithm based on supervised machine learning that accurately identifies the AMI meter phase connectivity in the presence of significant PV generation. The proposed algorithm does not require network topology information or feeder head measurement data. The algorithm is validated using the AMI measurement data collected in the field and the field-validated phase connectivity database on two real distribution feeders from San Diego Gas & Electric Company that have significant PV generation.

advanced metering infrastructure↗
DOE OSTI2022

Phase Identification in Real Distribution Networks with High PV Penetration Using Advanced Metering Infrastructure Data: Preprint

Many distribution network monitoring and control applications - including state estimation, volt/VAR optimization, and network reconfiguration - rely on accurate network models; however, the network models maintained by utilities can become outdated because of restoration activities, network reconfiguration, and missing data. With the widespread deployment of advanced metering infrastructure (AMI), abundant measurement data from low-voltage secondary networks are available. The AMI measurement data can be used for phase identification to improve the network models. Although the existing phase identification techniques work well in passive distribution feeders that do not have photovoltaic (PV) generation, they can fail to accurately identify the phases in the presence of PV. This paper proposes a robust phase identification algorithm based on supervised machine learning that accurately identifies the AMI meter phase connectivity in the presence of significant PV generation. The proposed algorithm does not require network topology information or feeder head measurement data. The algorithm is validated using the AMI measurement data collected in the field and the field-validated phase connectivity database on two real distribution feeders from San Diego Gas & Electric Company that have significant PV generation.

advanced metering infrastructure↗
DOE OSTI2022

Phase Identification in Real Distribution Networks with High PV Penetration Using Advanced Metering Infrastructure Data

Many distribution network monitoring and control applications - including state estimation, Volt/VAr optimization, and network reconfiguration - rely on accurate network models; however, the network models maintained by utilities can become outdated because of restoration activities, network reconfiguration, and missing data. With the widespread deployment of advanced metering infrastructure (AMI), abundant measurement data from low-voltage secondary networks are available. The AMI measurement data can be used for phase identification to improve the network models. Although the existing phase identification techniques work well in passive distribution feeders that do not have photovoltaic (PV) generation, they can fail to accurately identify the phases in the presence of PV. This paper proposes a robust phase identification algorithm based on supervised machine learning that accurately identifies the AMI meter phase connectivity in the presence of significant PV generation. The proposed algorithm does not require network topology information or feeder-head measurement data. The algorithm is validated using the AMI measurement data collected in the field and the field-validated phase connectivity database on two real distribution feeders from San Diego Gas & Electric Company that have significant PV generation.

advanced metering infrastructure (AMI)↗
DOE OSTI2024

High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites

Carbon capture can mitigate point-source carbon dioxide (CO 2 ) emissions, but hurdles remain that impede the widespread adoption of amine-based technologies. Capturing CO 2 at temperatures closer to those of many industrial exhaust streams (>200°C) is of interest, although metal oxide absorbents that operate at these temperatures typically exhibit sluggish CO 2 absorption kinetics and instability to cycling. Here, in this study, we report a porous metal–organic framework featuring terminal zinc hydride sites that reversibly bind CO 2 at temperatures above 200°C—conditions that are unprecedented for intrinsically porous materials. Gas adsorption, structural, spectroscopic, and computational analyses elucidate the rapid, reversible nature of this transformation. Extended cycling and breakthrough analyses reveal that the material is capable of deep carbon capture at low CO 2 concentrations and high temperatures relevant to postcombustion capture.

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

Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N 6 ) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likely to be considerably more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development of Solid Isotope Harvesting Methods in Preparation for FRIB (Closeout Report)

This project developed the techniques necessary to isolate hydrolysable radiometals from irradiated accelerator components. It was a collaborative project headed by Dr. Jennifer Shusterman at Hunter College in coordination with Dr. Nick Scielzo at Lawrence Livermore National Laboratory and Dr. Gregory Severin at Michigan State University. To develop the methods for harvesting hydrolysable radiometals, both non-radioactive and radioactive experiments were conducted. Non-radioactive tests involved dissolving common accelerator materials (tungsten, copper, aluminum, and gold), adding trace amounts of Zr 4+ and Y 3+ , and then separating the added ions out again using a variety of column-based approaches. These methods were then tested on surrogate materials that were created by irradiating tungsten, copper, aluminum and gold foils with a low-purity 88 Zr beam at the National Superconducting Cyclotron Laboratory. The implanted 88 Zr (and co-implanted and daughter-product 88 Y) were recovered, validating the developed methods. MSU’s role in the project was to develop the chemistry for recovering Zr and Y from tungsten; build the target station for irradiating the foils; conduct the irradiations with the collaborators; to validate the tungsten methodology using the irradiated foils; and to disseminate the results.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Leakage From Coexisting Geologic Forcing and Injection‐Induced Pressurization: A Semi‐Analytical Solution for Multilayered Aquifers With Multiple Wells

Abstract Abnormal fluid pressures (above or below hydrostatic pressure) can develop and persist in sedimentary basins. The common occurrence of abnormal pressures may cause challenges for project permitting of geological carbon sequestration (GCS), particularly in reservoirs with pre‐injection overpressure. The leaky wells that may exist in some sedimentary basins can provide flow paths between deep brine aquifers and shallower freshwater aquifers. Pre‐injection relative overpressures can cause brine leakage through leaky wells even before any injection occurs. The tendency for flow through leaky wells is coupled with the process of pressure dissipation that occurs through aquitards. Specifically, with non‐zero permeability, aquitards can dissipate pressure over large areal extents and thereby reduce leakage rates through leaky wells. This study presents development of a semi‐analytical solution for hydraulic head and brine leakage in multilayered aquifer–aquitard systems with geologic pressure forcing. The geologic forcing that causes abnormal pressures in the multilayered system can coexist with any number of injection, extraction, and leaky wells that also affect fluid pressure. The semi‐analytical model is applied to explore how leakage through leaky wells varies as functions of pressurization rate, along with aquitard and leaky well properties in an overpressured multilayered system. The results show that although injection‐induced pressures can dissipate rapidly through suitably permeable aquitards, coexisting geologic forcing may create sustained rates of brine leakage into freshwater aquifers through leaky wells. In GCS, a very low‐permeability aquitard with high capillary entry pressure to free‐phase CO 2 is desired to serve as the caprock to prevent leakage of CO 2 from the storage reservoir. Nevertheless, the results from this study show that the brine leakage impact to shallow freshwater aquifers through leaky wells might substantially decrease with increasing aquitard permeability values, as long as small aquitard permeability and high capillary entry pressure serve to prevent CO 2 leakage.

Cihan, A.↗
DOE OSTI2021

Investigation of the modes of NO adsorption in Pd/H-CHA

This study investigates NO adsorption on Pd-exchanged chabazite (Pd/H-CHA), a promising passive NO x adsorber (PNA) for capturing cold-start NO x emissions of gasoline- and diesel-powered vehicles. Here, temperature-programed desorption (TPD) and IR spectroscopy are combined with theoretical calculations to elucidate how and where NO is stored, and how water and O 2 affect this process. NO adsorption on Pd/H-CHA produces two TPD features, around 423 and 753 K, and IR bands centered at 1860 and 1810 cm –1 . Calculated NO stretching frequencies and maximum-desorption temperatures reveal that Pd 2+ and Pd + sites are responsible for these low- and high-temperature features, respectively, and that while the IR feature at 1810 cm –1 is due to NO adsorption on Pd + , the 1860 cm –1 feature contains contributions from both weakly-bound NO on Pd 2+ and more strongly bound NO on Pd + , consistent with experimentally observed effects of water and O 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Indolo[2,3- b ]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries

Redox flow batteries (RFBs) are a promising stationary energy storage technology for leveling power supply from intermittent renewable energy sources with demand. A central objective for the development of practical, scalable RFBs is to identify affordable and high-performance redox-active molecules as storage materials. Herein, we report the design, synthesis, and evaluation of a new organic scaffold, indolo[2,3-b]quinoxaline, for highly stable, low-reduction potential, and high-solubility anolytes for nonaqueous redox flow batteries (NARFBs). The mixture of 2- and 3-(tert-butyl)-6-(2-methoxyethyl)-6H-indolo[2,3-b]quinoxaline exhibits a low reduction potential (-2.01 V vs Fc/Fc + ), high solubility (>2.7 M in acetonitrile), and remarkable stability (99.86% capacity retention over 49.5 h (202 cycles) of H-cell cycling). This anolyte was paired with N-(2-(2-methoxyethoxy)-ethyl)phenothiazine (MEEPT) to achieve a 2.3 V all-organic NARFB exhibiting 95.8% capacity retention over 75.1 h (120 cycles) of cycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Dry Printing Pure Copper with High Conductivity and Adhesion for Flexible Electronics

Additive manufacturing of functional devices on various rigid and flexible substrates is rising rapidly due to their design flexibility, rapid manufacturing, and lower cost. Current printing technologies are ink-based and focused on printing silver (Ag) as conductive lines due to its matured ink formulation process, low sintering temperature, ease of printing, and low oxidation rate. However, Ag is the 68th most abundant element on Earth, while copper (Cu) is the 25th, making it much cheaper (>100×) while having a comparable conductivity to Ag. Therefore, printing Cu has become technologically and economically more attractive than Ag. Nevertheless, Cu printing is still a significant challenge in ink-based printing methods due to the higher sintering temperature relative to the glass-transition temperature of most flexible substrates, the higher oxidation rate, the challenging ink formulation process, and ink stability concerns. Here, we demonstrate printing highly conductive Cu on flexible polyimide substrates using a dry printing technique. Cu nanoparticles (~3–30 nm) are generated by on-demand laser ablation of a solid Cu target inside the printer head and under argon background gas. These Cu nanoparticles are then transported through a nozzle and onto the substrate, where they are laser-sintered in real time. The argon gas plays three critical roles in laser plume condensation for nanoparticle generation, transport, and sheath gas to avoid oxidation during sintering. The sintered nanoparticles thus show high electrical conductivity and mechanical stability under static and cyclic tests. Our dry printing technique can potentially revolutionize how electronic devices and sensors are additively manufactured for earth and space applications.

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

Application of FISH based G2-PCC assay for the cytogenetic assessment of high radiation dose exposures: Potential implications for rapid triage biodosimetry

The main goal of this study is to test the utility of calyculin A induced G2-PCC assay as a biodosimetry triage tool for assessing a wide range of low and acute high radiation dose exposures of photons. Towards this initiative, chromosome aberrations induced by low and high doses of x-rays were evaluated and characterized in G2-prematurely condensed chromosomes (G2-PCCs) by fluorescence in situ hybridization (FISH) using human centromere and telomere specific PNA (peptide nucleic acid) probes. A dose dependent increase in the frequency of dicentric chromosomes was observed in the G2-PCCs up to 20 Gy of x-rays. The combined yields of dicentrics and rings in the G2-PCCs showed a clear dose dependency up to 20 Gy from 0.02/cell for 0.1 Gy to 14.98/cell for 20 Gy. Centric rings were observed more frequently than acentric ring chromosomes in the G2-PCCs at all the radiation doses from 1 Gy to 20 Gy. A head-to-head comparison was also performed by FISH on the yields of chromosome aberrations induced by different doses of x-rays (0 Gy -7.5 Gy) in colcemid arrested metaphase chromosomes and calyculin A induced G2-PCCs. In general, the frequencies of dicentrics, rings and acentric fragments were slightly higher in G2-PCCs than in colcemid arrested metaphase chromosomes at all the radiation doses, but the differences were not statistically significant. To reduce the turnaround time for absorbed radiation dose estimation, attempt was made to obtain G2-PCCs by reducing the culture time to 36 hrs. The absorbed doses estimated in x-rays irradiated (0,1,2 and 4 Gy) G2-PCCs after 36 hrs of culture were grossly like that of G2-PCCs and colcemid arrested metaphase chromosomes prepared after 48 hrs of culture. Our study indicates that the shortened version of calyculin A induced G2-PCC assay coupled with the FISH staining technique can serve as an effective triage biodosimetry tool for large-scale radiological/nuclear incidents.

Science & Technology - Other Topics↗
DOE OSTI2024

Regioselective On-Surface Synthesis of [3]Triangulene Graphene Nanoribbons

The integration of low-energy states into bottom-up engineered graphene nanoribbons (GNRs) is a robust strategy for realizing materials with tailored electronic band structure for nanoelectronics. Low-energy zero-modes (ZMs) can be introduced into nanographenes (NGs) by creating an imbalance between the two sublattices of graphene. This phenomenon is exemplified by the family of [n]triangulenes (n ϵ $\mathbb{N}$). Here, we demonstrate the synthesis of [3]triangulene-GNRs, a regioregular one-dimensional (1D) chain of [3]triangulenes linked by five-membered rings. Hybridization between ZMs on adjacent [3]triangulenes leads to the emergence of a narrow band gap, E g,exp ~ 0.7 eV, and topological end states that are experimentally verified using scanning tunneling spectroscopy. Tight-binding and first-principles density functional theory calculations within the local density approximation corroborate our experimental observations. Our synthetic design takes advantage of a selective on-surface head-to-tail coupling of monomer building blocks enabling the regioselective synthesis of [3]triangulene-GNRs. Detailed ab initio theory provides insights into the mechanism of on-surface radical polymerization, revealing the pivotal role of Au-C bond formation/breakage in driving selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets are shown to have similar accuracy to the pcS-n series when n ≥ 1 and can slightly reduce computational costs. We identify two different LDBS partition schemes that perform very effectively for density functional calculations. Here, we select a large subset of the recent NS372 database containing 290 H, C, N, and O shielding values evaluated by reference methods on 106 molecules to carefully assess methods of the high, medium, and low computational costs to make practical recommendations. Our assessment covers conventional electronic structure methods (density functional theory and wave function) with global basis calculations, as well as their use in one of the satisfactory LDBS approaches, and a range of composite approaches, also with and without LDBS. Altogether 99 methods are evaluated. On this basis, we recommend different methods to reach three different levels of accuracy and time requirements across the four nuclei considered.

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

Direct Observations of Sub-micropulse Electron-beam Effects from Short-range Wakefields in TESLA-type Superconducting RF Cavities

The preservation of the low emittance of electron beams during transport in the accelerating structures of large facilities is an ongoing challenge. In the cases of the TESLA-type superconducting rf cavities currently used in the European X-ray Free-electron Laser (FEL) and the under construction Linac Coherent Light Source upgrade (LCLS-II), off-axis beam transport may result in emittance dilution due to transverse long-range and short-range wakefields (SRW)*. To investigate such effects, experiments were performed at the Fermilab Accelerator Science and Technology (FAST) facility with its unique two-cavity configuration after the photocathode rf gun. We used optical transition radiation (OTR) imaging with a UV-visible synchroscan streak camera to display sub-micropulse y-t effects in the 41-MeV beam. The head-tail transverse kicks within the 11-ps-long micropulses were observed at the 100-micron level for steering off-axis in one cavity and several 100 microns for two cavities. Since the SRW kick angles go inversely with energy, these results may inform the commissioning plans of the LCLS-II injector where beam will be injected at ~1 MeV into a cryomodule.

43 PARTICLE ACCELERATORS↗