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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Single‐Crystal to Single‐Crystal Transformations: Stepwise CO 2 Insertions into Bridging Hydrides of [(NHC)CuH] 2 Complexes

Abstract Mechanistic studies of substrate insertion into dimeric [(NHC)CuH] 2 (NHC=N‐heterocyclic carbene) complexes with two bridging hydrides have been shown to require dimer dissociation to generate transient, highly reactive (NHC)Cu−H monomers in solution. Using single‐crystal to single‐crystal (SC‐SC) transformations, we discovered a new pathway of stepwise insertion of CO 2 into [(NHC)CuH] 2 without complete dissociation of the dimer. The first CO 2 insertion into dimeric [(IPr*OMe)CuH] 2 (IPr*OMe=N,N′‐bis(2,6‐bis(diphenylmethyl)‐4‐methoxy‐phenyl)imidazole‐2‐ylidene) produced a dicopper formate hydride [(IPr*OMe)Cu] 2 (μ‐1,3‐O 2 CH)(μ‐H). A second CO 2 insertion produced a dicopper bis(formate), [(IPr*OMe)Cu] 2 (μ‐1,3‐O 2 CH)(μ‐1,1‐O 2 CH), containing two different bonding modes of the bridging formate. These dicopper formate complexes are inaccessible from solution reactions since the dicopper core cleanly ruptures to monomeric complexes when dissolved in a solvent.

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

Oxide-Free Three-Dimensional Germanium/Silicon Core–Shell Metalattice Made by High-Pressure Confined Chemical Vapor Deposition

Metalattices are crystalline arrays of uniform particles in which the period of the crystal is close to some characteristic physical length scale of the material. In this work, we explore the synthesis and properties of a germanium metalattice in which the similar to 70 nm periodicity of a silica colloidal crystal template is close to the similar to 24 nm Bohr exciton radius of the nanocrystalline Ge replica. The problem of Ge surface oxidation can be significant when exploring quantum confinement effects or designing electronically coupled nanostructures because of the high surface area to volume ratio at the nanoscale. To eliminate surface oxidation, we developed a coreshell synthesis in which the Ge metalattice is protected by an oxide-free Si interfacial layer, and we explore its properties by transmission electron microscopy (TEM), Raman spectroscopy, and electron energy loss spectroscopy (EELS). The interstices of a colloidal crystal film grown from 69 nm diameter spherical silica particles were filled with polycrystalline Ge by high-pressure confined chemical vapor deposition (HPcCVD) from GeH4. After the SiO2 template was etched away with aqueous HF, the Ge replica was uniformly coated with an amorphous Si shell by HPcCVD as confirmed by TEM-EDS (energy-dispersive X-ray spectroscopy) and Raman spectroscopy. Formation of the shell prevents oxidation of the Ge core within the detection limit of XPS. The electronic properties of the core-shell structure were studied by accessing the Ge 3d edge onset using STEM-EELS. A blue shift in the edge onset with decreasing size of Ge sites in the metalattices suggests quantum confinement of the Ge core. The degree of quantum confinement of the Ge core depends on the void sizes in the template, which is tunable by using silica particles of varying size. The edge onset also shows a shift to higher energy near the shell in comparison with the Ge core. This shift along with the observation of Ge-Si vibrational modes in the Raman spectrum indicate interdiffusion of Ge and Si. Both the size of the voids in the template and core-shell interdiffusion of Si and Ge can in principle be tuned to modify the electronic properties of the Ge metalattice.

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

Runaway electron seed formation at reactor-relevant temperature

Systematic variation of the pre-disruption core electron temperature (T e ) from 1 to 12 keV using an internal transport barrier scenario reveals a dramatic increase in the production of ‘seed’ runaway electrons (REs), ultimately accessing near-complete conversion of the pre-disruption current into sub-MeV RE current. Injected Ar pellets are observed to ablate more intensely and promptly as T e rises. At high T e , the observed ablation exceeds predictions from published thermal ablation models. Simultaneously, the thermal quench (TQ) is observed to significantly shorten with increasing T e —a surprising result. While the reason for the shorter TQ is not yet understood, candidate mechanisms include: insufficiently accurate thermal ablation models, enhanced ablation driven by the seed RE population, or significant parallel heat transport along stochastic fields. Kinetic modeling that self-consistently treats the plasma cooling via radiation, the induced electric field, and the formation of the seed RE is performed. Including the combined effect of the inherent dependence of hot-tail RE seeding on T e together with the shortened TQ, modeling recovers the progression towards near-complete conversion of the pre-disruption current to RE current as T e rises. Measurement of the HXR spectrum during the early current quench (CQ) reveals a trend of decreasing energy with pre-disruption T e . At the very highest T e (≈ 12 keV), ≈ 100% conversion of the thermal current to runaway current is found. The energy of this peculiar RE beam is inferred to be sub-MeV as it emits vanishingly few MeV hard x-rays (HXRs). These measurements demonstrate novel TQ dynamics as Te is varied and illustrate the limitations of treating the RE seed formation problem without considering the inter-related dependencies of the pellet ablation, radiative energy loss, and resultant variations of the TQ duration. Finally, if the observed shortening of the TQ with increasing T e extends to fusion-grade plasmas, than their propensity to form large quantities of RE seeds at high T e may be far worse than previously thought. Positively, the high T e scenario in DIII-D produces REs so prodigiously that it can serve as a meaningful new platform for demonstrating RE avoidance techniques.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr 3 /FAPbBr 3 Core/Crown Nanoplatelets at the Nanometer Scale

Colloidal perovskite nanoplatelets (NPLs), despite their exceptional optoelectronic properties, face significant challenges due to their intrinsic instability and trap-assisted non-radiative recombination. Although many studies employing surface engineering, such as selecting ligands or coating to passivate defects, have demonstrated improved optoelectronic properties, these enhancements are typically inferred from bulk-ensemble measurements; the effects at the single-particle level remain elusive. Here, we conduct single-particle-level studies using scanning tunneling spectroscopy (STS) on a unique core–crown system, CsPbBr 3 @FAPbBr 3 NPLs, where the lateral surfaces of the CsPbBr 3 core are coated with an FAPbBr 3 crown. Experimental density-of-states (DOS) analysis reveals a 47% reduction in deep-trap states in core-crown NPLs compared to core-only NPLs, consistent with nearly two-fold enhancements in photoluminescence quantum yields. Progressive I–V sweep measurements demonstrate superior electrical stability in core-crown NPLs, preserving band structure with minimal degradation, while core-only NPLs exhibit rapid bandgap shrinkage and trap formation. Density functional theory (DFT) calculations indicate that FA incorporation distorts Pb octahedral lattice, widening the bandgap. This study elucidates how surface engineering modulates charge localization, passivates defects, and enhances stability at the single-particle level. Moreover, by uncovering bias-induced trap states in single unpassivated NPLs, this study establishes a precise, robust approach for characterizing emerging perovskite nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

HFTS-1 (Final Report)

Despite the long history of hydraulic fracturing, the optimal number of fracturing stages during multi-stage fracture stimulation in horizontal wells can be a complex subject. In addition to the increased expense of multistage fracturing in horizontal wells, increasing the number of fracturing stages does not always correlate with a commensurate increase in production. The problem is the application of a uniform fracture stimulation design to all stages with no consideration for geological variations along the wellbore. The result is an inefficient use and costly waste of energy and water. Optimization of the fracturing process requires an understanding of the cause-and-effect relationship between fracturing parameters and local geological properties at a given location along the wellbore. Realizing that the generalized rock mechanics theories and hypotheses are not truly applicable to fractured and laminated shales, quantifiable impacts of a shale’s geomechanical and depositional features are a prerequisite for design and implementation of optimized hydraulic fractures. The overarching goal of this project is to understand and define the relationships of shale geology and fracture dynamics using detailed field data that includes coring of the fracture domain. Finally, resource recovery from shale formations is estimated to be less than fifteen percent. Research proposed in this project will establish the foundations for investigating enhanced recovery techniques for increased resource recovery in existing fracture treated wells. Natural gas as an EOR fluid is in the initial stages of being used broadly in the oil and gas industry and as such, many aspects of the process need to be researched and addressed prior to widespread acceptance. In addition, re-fracturing techniques, particularly using cemented liners also need to be further investigated. This project explores several of these EOR techniques in greater detail, not just at the theoretical level, but through actual field test sites. This report delves into the research program, identified tasks, several studies, observations, results, and conclusions under the Hydraulic Fracturing Test Site (HFTS) project. This test project is subdivided into three distinct phases and each phase is discussed in detail under separate sections. The original test site for Phase 1 as well as the Phase 2 site are in Midland Basin in Texas and operated by Laredo Petroleum. In the first two phases, the program targeted the Wolfcamp formation in Midland Basin. Phase 3 of the study targeted the EagleFord play in South Texas with Devon Energy as the operator. Significant conclusions from this study include: 1) lateral and vertical fracture growth mapping as well as proppant transport behavior, 2) Use of field gas and its applicability for huff n puff EOR injection in the Midland Basin, 3) Development and validation of proppant log, both at core scale as well as in-fill well implementation by analyzing drilling mud return samples, 4) Applicability of liner refracturing including best practices for enhanced unit level productivity. This report will detail all these studies as well as technical results and conclusions from said studies. These include general subsurface characterization work, completion designs as implemented, studies looking at fracture geometry, high resolution microseismic study, advanced crosswell strain mapping studies including drainage characterization, core characterization results, proppant analysis (core and observation wells), geochemistry, etc. to name a few.

02 PETROLEUM↗
DOE OSTI2022

Iron isotope evidence of an impact origin for main-group pallasites

Despite decades of work, the origin of pallasite meteorites has remained enigmatic. Long thought to be samples of the core-mantle boundary of differentiated asteroids, more recent studies have suggested a range of mechanisms for pallasite formation. These include olivine-metal mixing during a planetesimal collision and the intrusion of over-pressured core liquids into a planetesimal mantle. Establishing if the olivine and metal that comprise pallasites were once equilibrated at high temperature remains key to discriminating between these hypotheses. We determined the iron isotope compositions of olivine and metal in eleven main-group pallasites and found, in all cases, that olivine is isotopically lighter than metal. To interpret these data, we constrained the olivine-metal equilibrium Fe isotope fractionation with ab initio calculations and high temperature experiments. These independent approaches show that olivine preferentially incorporates the heavy isotopes of iron relative to metal. Our results demonstrate that pallasitic olivine and metal never achieved isotopic equilibrium with respect to iron. This precludes extended cooling at high temperature and is best reconciled with an impact origin for the main-group pallasites.

58 GEOSCIENCES↗
DOE OSTI2020

Modularly Constructed Polyhedral Oligomeric Silsesquioxane-Based Giant Molecules for Unconventional Nanostructure Fabrication

Controlled assembly of nanoscale building blocks is a promising approach to obtain functional materials with unique properties. In this paper, we report a way to manipulate the supramolecular structures of giant molecules based on discotic triangle cores and isobutyl polyhedral oligomeric silsesquioxanes (BPOSS) nanoparticles (NPs). It is found that depending upon the number of BPOSS at the periphery of the discotic cores, the packing of these nanoscale components (discotic core and POSS) could be manipulated into either cylindrical or Frank–Kasper (F–K) A15 ($Pm\overline 3n$) phases. The formation of these supramolecular nanostructures is mandated by the balance between the stacking of the discotic cores and the steric hindrance effect of the BPOSS NPs. This strategy to manipulate the packing of nanoscale building blocks for different supramolecular nanostructures including the fabrication of cylindrical structures and A15 ($Pm\overline 3n$) phases may be extended to other nanoscale building blocks for future development of materials with complex structures as well as tailored functionalities and properties.

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

Effects of Interactions Between Produced Formation Fluid and Rock Matrix on Pore Structure of Caney Shale, Southern Oklahoma

ABSTRACT: Rock-fluid interactions change properties of shales during exploitation. To investigate effects of rock-fluid interactions on pore structure of shales matrix after hydraulic fracturing, powder samples from two late Mississippian Caney Shale cores in the Ardmore Basin, southern Oklahoma, were used to react with formation produced fluid from the field in the batch reactor analysis. X-ray diffraction for mineralogy and Low-pressure nitrogen adsorption isotherms for pore structure were measured for original, after-7days, and after-30days samples. Results show that the samples consist mainly of quartz, followed by clay minerals, carbonates, and feldspar. The pore sizes of micropore (<2 nm) and mesopore (2-50 nm) increase 14%-233% due to dissolution of pyrite, feldspar, and carbonates after 7 days. Due to the transformation from smectite to illite and the increase of pore size, the specific surface area (SSA) decreases after 7-days interactions. After 30-days interactions, the micropore volume slightly increases and the mesopore and macropore volume decreases. Due to the decrease of pore size, the SSA of 30-days reacted samples increases correspondingly and is lower (for the clay-rich sample) or higher (for the calcareous sample) than that of the unreacted samples. Findings improve our understanding of dynamic alteration of shale properties during production. 1. INTRODUCTION Energy demand will continuously grow owing to the increasing global population as well as energy consumption (EIA, 2023). On the other hand, shale gas and oil reshaped the energy market in the United States, enabling the United States to become a net-export of natural gas country in 2017 (EIA, 2023). However, shale reservoirs are challenging tight formations that are still poorly understood in the extraction and production of hydrocarbons (Ross and Bustin, 2009; Curtis et al., 2012; Xiong et al., 2015, 2021a; Li Y. et al., 2016; Gong et al., 2019a; Benge et al., 2021; Awejori et al., 2022; Huang et al., 2022). One of the most challenging topics is the rock-fluid interactions post hydraulic fracturing and its subsequent impacts on the pore structures of fractured formation matrix.

Xiong, Fengyang↗
DOE OSTI2021

Structural Changes during the Growth of Atomically Precise Metal Oxido Nanoclusters from Combined Pair Distribution Function and Small-Angle X-ray Scattering Analysis

The combination of in situ pair distribution function (PDF) analysis and small-angle X-ray scattering (SAXS) enables analysis of the formation mechanism of metal oxido nanoclusters and cluster–solvent interactions as they take place. Herein, we demonstrate the method for the formation of clusters with a [Bi 38 O 45 ] core. Upon dissolution of crystalline [Bi 6 O 5 (OH) 3 (NO 3 ) 5 ]∙3 H 2 O in DMSO, an intermediate rapidly forms, which slowly grows to stable [Bi 38 O 45 ] clusters. To identify the intermediate, we developed an automated modeling method, where smaller [Bi x O y ] structures based on the [Bi 38 O 45 ] framework are tested against the data. [Bi 22 O 26 ] was identified as the main intermediate species, illustrating how combined PDF and SAXS analysis is a powerful tool to gain insight into nucleation on an atomic scale. PDF also provides information on the interaction between nanoclusters and solvent, which is shown to depend on the nature of the ligands on the cluster surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels

The dislocation dense cellular structures observed in additively manufactured (AM) stainless steels can allow these materials to have enhanced strength and ductility compared to conventionally manufactured materials. Effective design of radiation resistant materials often necessitates creating microstructures containing of a high density of dislocations that act as sinks for radiation induced defects. This work uses molecular dynamics simulations to study the impact of pre-existing defects on radiation damage in stainless steel 316L fabricated by the laser powder bed fusion process. The evolution of synthetically generated dislocations in a crystal system in response to multiple radiation collision cascades suggest that dislocation dense regions reduce the probability of surviving point defects forming clusters. This finding seems to result from the dislocation cores’ ability to absorb point defects, thereby limiting the formation of clusters during the recombination phase. However, after successive cascades, the ability of the dislocation entanglement to prevent defect formation is diminished and defect cluster formation trends to an equilibrium. Accordingly, it is hypothesized that in an experimental setting the dislocation cells will initially act as neutral sinks for point defects, potentially delaying the onset of radiation damage effects; but, these structures will be degraded due to radiation-enhanced diffusion and lose their effectiveness at doses above 1.5–2 displacements per atom. Nevertheless, the ability to produce complex and feature-specific microstructures suggests promise for the design of radiation tolerant materials using AM methods.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Secondary porosity prediction in complex carbonate reefs using 3D CT scan image analysis and machine learning

Development and preservation of carbonate porosity and permeability are critical to characterizing reservoirs. However, secondary porosity, such as vugs and fractures, are difficult to identify and require collection of expensive wireline tools or core sampling. Wireline logs and cores have traditionally been used to identify the presence of secondary porosity but fail to quantify the contribution to total reservoir porosity. Additionally, advanced wireline logs and core are not readily available for most wells. Dual energy CT scans were collected on whole core from the A-1 Carbonate and Brown Niagaran formations drawn from six wells in northern Michigan. 3D analysis techniques were applied to identify and isolate secondary porosity features. A series of machine learning and data analytics techniques were applied to the dataset to predict secondary porosity features on basic wireline logs. The predictive model successfully predicted secondary porosity with high confidence.

02 PETROLEUM↗
DOE OSTI2021

Rational design of mechanically robust Ni-rich cathode materials via concentration gradient strategy

Mechanical integrity issues such as particle cracking are considered one of the leading causes of structural deterioration and limited long-term cycle stability for Ni-rich cathode materials of Li-ion batteries. Indeed, the detrimental effects generated from the crack formation are not yet entirely addressed. Here, applying physicochemical and electrochemical ex situ and in situ characterizations, the effect of Co and Mn on the mechanical properties of the Ni-rich material are thoroughly investigated. As a result, we successfully mitigate the particle cracking issue in Ni-rich cathodes via rational concentration gradient design without sacrificing the electrode capacity. Our result reveals that the Co-enriched surface design in Ni-rich particles benefits from its low stiffness, which can effectively suppress the formation of particle cracking. Meanwhile, the Mn-enriched core limits internal expansion and improve structural integrity. The concentration gradient design also promotes morphological stability and cycling performances in Li metal coin cell configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Single-cell RNA sequencing reveals plasmid constrains bacterial population heterogeneity and identifies a non-conjugating subpopulation

Transcriptional heterogeneity in isogenic bacterial populations can play various roles in bacterial evolution, but its detection remains technically challenging. Here, we use microbial split-pool ligation transcriptomics to study the relationship between bacterial subpopulation formation and plasmid-host interactions at the single-cell level. We find that single-cell transcript abundances are influenced by bacterial growth state and plasmid carriage. Moreover, plasmid carriage constrains the formation of bacterial subpopulations. Plasmid genes, including those with core functions such as replication and maintenance, exhibit transcriptional heterogeneity associated with cell activity. Notably, we identify a cell subpopulation that does not transcribe conjugal plasmid transfer genes, which may help reduce plasmid burden on a subset of cells. Our study advances the understanding of plasmid-mediated subpopulation dynamics and provides insights into the plasmid-bacteria interplay.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Confinement-controlled selective CO 2 insertion into a dicopper dihydride core: A multiscale mechanistic study

CO 2 is an abundant C 1 feedstock for fuel and chemical synthesis. We have previously demonstrated experimentally a stepwise insertion of CO 2 into a [Cu 2 H 2 ] core via a solid–gas in crystallo reaction, forming formate species that are unstable and inaccessible under solution-phase conditions. This work elucidates how structural confinement within the crystal lattice enables such selective reactivity. In particular, co-crystallized tetrahydrofuran molecules induce site asymmetry around the [Cu 2 H 2 ] unit, modulating both the local electronic environment and CO 2 diffusion pathways. Using a multiscale computational approach that combines classical molecular mechanics, hybrid quantum mechanics/molecular mechanics molecular dynamics, and enhanced-sampling free energy calculations, we demonstrate how site asymmetry affects CO 2 binding affinities and reaction pathways. These results provide detailed mechanistic insight into CO 2 insertion and hydride transfer, highlighting key differences between crystal- and solution-phase pathways and offering a general framework for understanding how lattice confinement shapes chemical reactivity.

Chemical bonding↗
DOE OSTI2023

Nested solitons in two-field fuzzy dark matter

ABSTRACT Dark matter as scalar particles consisting of multiple species is well motivated in string theory where axion fields are ubiquitous. A two-field fuzzy dark matter (FDM) model features two species of ultralight axion particles with different masses, m1 ≠ m2, which is extended from the standard one-field model with $m_a \sim 10^{-22} \, {\rm eV}$. Here we perform numerical simulations to explore the properties of two-field FDM haloes. We find that the central soliton has a nested structure when m2 ≫ m1, which is distinguishable from the generic flat-core soliton in one-field haloes. However, the formation of this nested soliton is subject to many factors, including the density fraction and mass ratio of the two fields. Finally, we study non-linear structure formation in two-field cosmological simulations with self-consistent initial conditions and find that the small-scale structure in two-field cosmology is also distinct from the one-field model in terms of DM halo counts and soliton formation time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Segregation induced core-shell structure

A process for synthesis of PtNi high surface area core/shell particles. The processing including formation of PtNi nanoparticles, exposure of the PtNi nanoparticles to oxygen to form a nickel oxide coating on the nanoparticles at the same time the segregation of Ni to surface induces a Pt-skin with PtNi core structure, removal of the nickel oxide coating to form PtNi core/Pt shell (or Pt-skin) structure.

Wang, Rongyue↗
DOE OSTI2022

The role of supernova convection for the lower mass gap and the isolated binary formation of gravitational wave sources

Understanding astrophysical phenomena involving compact objects requires an insight about the engine behind core-collapse supernovae (SNe) and the fate of the stellar collapse of massive stars. In particular, this insight is crucial in developing an understanding of the origin and formation channels of the growing populations of detected black hole-black hole, black holeneutron star and neutron star-neutron star mergers. The timescale of convection growth may have a large effect on the strength of SN explosion and therefore also on the mass distribution of stellar remnants. We adopt new formulas for the relation between the pre-SN star properties and their remnants (Fryer et al. 2022) and check how they impact population of double compact object (DCO) mergers formed via isolated binary evolution. The new formulas give one ability to test wide spectrum of assumptions on the convection growth time. In particular, different variants allow for a smooth transition between having a deep mass gap and a remnant mass distribution filled by massive neutron stars and low mass black holes. We present distribution of masses, mass ratios and the local merger rate densities of DCO for different variants of new formulas and test them together with different approaches to other highly uncertain processes. We find that mass distribution of DCO mergers is sensitive to adopted assumption on SN convection growth timescale up to $m_1$ + $m_2$ ≲ 35$M_⊙$. Between two extreme tested variants the probability of compact object formation within the mass gap may differ up to ~ 2 orders of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Dust Formation and Growth in Supernovae Explosions

Dust is a multi-messenger probe able to explore the dynamics of the Supernova Engine. The yield and composition of grains formed in the supernova explosion are dependent on the initial explosion characteristics of the progenitor and on the explosion mechanism. Using dust as a prove, the dynamics of dust formation and growth is modeled in a diverse set of Core-Collapse Supernovae Explosions (CCSNe). The progenitor mass, explosion energy engine type, and composition are varied across 72 models. The explosion is evolved using a 1-D Lagrangian Hydro-dynamical code (hydrocodes) to roughly 3 years. A multigrain nucleation and dust growth model is used to post process the hydrocode results and model grain formation and growth. The results show an earlier onset of grain formation, a larger silicate grain abundance, and smaller grain sizes in high explosion energy models.

79 ASTRONOMY AND ASTROPHYSICS↗