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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mesoscale atomic engineering in a crystal lattice

Controlling individual atoms using lasers, ion traps and scanning probe tips has transformed our understanding of matter and enabled breakthroughs in quantum science. Extending this control into three-dimensional (3D) solids and across mesoscopic scales, however, remains a foundational challenge. Electron irradiation in electron microscopes is known to induce atomic displacements, and atomic manipulation has been proposed and demonstrated. Yet repeated and deterministic control has remained elusive. Here, in this study, we demonstrate deterministic atomic engineering in a 3D crystal, creating ordered arrangements of more than 40,000 user-defined defects within minutes across a 150 nm × 100 nm × 13 nm volume. By steering individual Cr atoms in the magnetic semiconductor CrSBr into selected interstitial sites using an electron beam directed with sub-20-pm-scale accuracy, we create vacancy–interstitial complexes. The resulting impurity array forms a mesoscale crystal embedded within the host lattice, a new form of engineered artificial matter that remains stable at room temperature and outside the microscope. By tracking Cr atom displacements, we identify conditions under which the defect structures are predictable. Our calculations suggest that these defects form correlated impurity states with intra-defect optical transitions and inter-defect kinetic and Coulomb interactions. This establishes a generalizable platform for atomic defect engineering at mesoscopic, and potentially macroscopic, scales, opening opportunities for scalable quantum technologies, including deterministic colour-centre placement, quantum simulation of many-body lattice models and atomic-scale manufacturing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Structural basis of sequence-specific cytosine deamination by double-stranded DNA deaminase toxin DddA

The interbacterial deaminase toxin DddA catalyzes cytosine-to-uracil conversion in double-stranded (ds) DNA and enables CRISPR-free mitochondrial base editing, but the molecular mechanisms underlying its unique substrate selectivity have remained elusive. Here, we report crystal structures of DddA bound to a dsDNA substrate containing the 5'-TC target motif. These structures show that DddA binds to the minor groove of a sharply bent dsDNA and engages the target cytosine extruded from the double helix. DddA Phe1375 intercalates in dsDNA and displaces the 5' (-1) thymine, which in turn replaces the target (0) cytosine and forms a noncanonical T–G base pair with the juxtaposed guanine. This tandem displacement mechanism allows DddA to locate a target cytosine without flipping it into the active site. Biochemical experiments demonstrate that DNA base mismatches enhance the DddA deaminase activity and relax its sequence selectivity. On the basis of the structural information, we further identified DddA mutants that exhibit attenuated activity or altered substrate preference. Our studies may help design new tools useful in genome editing or other applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Structure of Pb(Fe 2/3 W 1/3 )O 3 single crystals with partial cation order

Despite intensive studies on the complex perovskite Pb(Fe 2/3 W 1/3 )O 3 (PFWO) relaxor, understanding the exact nature of its multifunctional properties has remained a challenge for decades. In this work we report a comprehensive structural study of the PFWO single crystals using a combination of synchrotron X-ray diffraction and high-resolution electron microscopy. The set of {h + ½, k + ½, l + ½} superlattice reflections was observed for the first time based on single-crystal synchrotron X-ray experiments (100–450 K) and transmission electron microscopy investigations, which indicates some kind of B-cation ordering in PFWO which had been thought to be totally disordered. It was found that (1) the crystal structure of PFWO should be described by a partly ordered cubic perovskite (i.e. Fm – 3m ), (2) the weak ferromagnetic properties and excess magnetic moment of PFWO can be understood based on non-random distribution of Fe cations between the 4a and 4b sites, and (3) the Pb displacement disorder is present in this material and the cations are probably displaced along the <100> directions. The X-ray diffraction results of this investigation show that partial cation ordering indeed exists in PFWO, which makes it necessary to revisit the generally accepted interpretations of the results obtained up to date. In agreement with X-ray diffraction study the main results of TEM study include: (1) a long range order that can be described with the Fm – 3m symmetry is reliably detected, (2) the coherence length of that long range order is in the order of 1–2 nm and (3) no remarkable chemical inhomogeneity is found in the tested PFWO crystal, excluding the possibility of a compositional ordering arising from substitutional defects in the perovskite structure.

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

Structure of a seeded palladium nanoparticle and its dynamics during the hydride phase transformation

Palladium absorbs large volumetric quantities of hydrogen at room temperature and ambient pressure, making the palladium hydride system a promising candidate for hydrogen storage. Here, we use Bragg coherent diffraction imaging to map the strain associated with defects in three dimensions before and during the hydride phase transformation of an individual octahedral palladium nanoparticle, synthesized using a seed-mediated approach. The displacement distribution imaging unveils the location of the seed nanoparticle in the final nanocrystal. By comparing our experimental results with a finite-element model, we verify that the seed nanoparticle causes a characteristic displacement distribution of the larger nanocrystal. During the hydrogen exposure, the hydride phase is predominantly formed on one tip of the octahedra, where there is a high number of lower coordinated Pd atoms. Our experimental and theoretical results provide an unambiguous method for future structure optimization of seed-mediated nanoparticle growth and in the design of palladium-based hydrogen storage systems.

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

Small, solubilized platinum nanocrystals consist of an ordered core surrounded by mobile surface atoms

In situ structures of Platinum (Pt) nanoparticles (NPs) can be determined with graphene liquid cell transmission electron microscopy. Atomic-scale three-dimensional structural information about their physiochemical properties in solution is critical for understanding their chemical function. We here analyze eight atomic-resolution maps of small (<3 nm) colloidal Pt NPs. Their structures are composed of an ordered crystalline core surrounded by surface atoms with comparatively high mobility. 3D reconstructions calculated from cumulative doses of 8500 and 17,000 electrons/pixel, respectively, are characterized in terms of loss of atomic densities and atomic displacements. Less than 5% of the total number of atoms are lost due to dissolution or knock-on damage in five of the structures analyzed, whereas 10–16% are lost in the remaining three. Less than 5% of the atomic positions are displaced due to the increased electron irradiation in all structures. The surface dynamics will play a critical role in the diverse catalytic function of Pt NPs and must be considered in efforts to model Pt NP function computationally.

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

Relative importance of nonlinear electron-phonon coupling and vertex corrections in the Holstein model

Determining the range of validity of Migdal’s approximation for electron-phonon (e-ph) coupled systems is a long-standing problem. Many attempts to answer this question employ the Holstein Hamiltonian, where the electron density couples linearly to local lattice displacements. When these displacements are large, however, nonlinear corrections to the interaction must also be included, which can significantly alter the physical picture obtained from this model. Using determinant quantum Monte Carlo and the self-consistent Migdal approximation, we compared superconducting and charge-density-wave correlations in the Holstein model with and without second-order nonlinear interactions. We find a disagreement between the two cases, even for relatively small values of the e-ph coupling strength, and, importantly, that this can occur in the same parameter regions where Migdal’s approximation holds. Our results demonstrate that questions regarding the validity of Migdal’s approximation go hand in hand with questions of the validity of a linear e-ph interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Dynamic urban land extensification is projected to lead to imbalances in the global land-carbon equilibrium

Abstract Human-Earth System Models and Integrated Assessment Models used to explore the land-atmosphere implications of future land-use transitions generally lack dynamic representation of urban lands. Here, we conduct an experiment incorporating dynamic urbanization in a multisector model framework. We integrate projected dynamic non-urban lands from a multisector model with projected dynamic urban lands from 2015 to 2100 at 1-km resolution to examine 1 st -order implications to the land system, crop production, and net primary production that can arise from the competition over land resources. By 2100, future urban extensification could displace 0.1 to 1.4 million km 2 of agriculture lands, leading to 22 to 310 Mt of compromised corn, rice, soybean, and wheat production. When considering increased corn production required to meet demands by 2100, urban extensification could cut increases in yields by half. Losses in net primary production from displaced forest, grassland, and croplands ranged from 0.24 to 2.24 Gt C yr −1 , potentially increasing land emissions by 1.19 to 6.59 Gt CO 2 yr −1 . Although these estimates do not consider adaptive responses, 1 st -order experiments can elucidate the individual role of sub-sectors that would otherwise be masked by model complexity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Controlled release of entrapped nanoparticles from thermoresponsive hydrogels with tunable network characteristics

Thermoresponsive hydrogels have been studied intensively for creating smart drug carriers and controlled drug delivery. Understanding the drug release kinetics and corresponding transport mechanisms of nanoparticles (NPs) in a thermoresponsive hydrogel network is the key to the successful design of smart drug delivery systems. Here, we construct a mesoscopic model of rigid NPs entrapped in a hydrogel network in an aqueous solution, where the hydrogel network is formed by cross-linked semiflexible polymers of thermoresponsive poly(N-isopropylacrylamide) (PNIPAM). By varying the temperature crossing the lower critical solution temperature of PNIPAM, we can significantly change the hydrogel network characteristics. We systematically investigate how the matrix porosity and the nanoparticle size affect the transport kinetics of NPs at different temperatures. Quantitative results on the mean-squared displacement and the van Hove displacement distributions of NPs show that all NPs entrapped in the smart hydrogels undergo subdiffusion at both low and high temperatures. For a coil state, the transport of NPs in the hydrogels can be enhanced by decreasing the matrix porosity of the polymer network and NPs' size. However, when the solution temperature is increased above the critical temperature, the hydrogel network collapses following the coil-to-globule transition, with the NPs tightly trapped in some local regions inside the hydrogels. Consequently, the NP diffusion coefficient can be reduced by two orders of magnitude, or the diffusion processes can even be completely stopped. These findings provide new insights for designing controlled drug release from stimuli-responsive hydrogels, including autonomously switch on/off drug release in response to physical and chemical stimuli.

42 ENGINEERING↗
DOE OSTI2022

Bioproducts from high-protein algal biomass: An economic and environmental sustainability review and risk analysis

This report has High-protein algal biomass as an important bio-commodity that has the potential to provide a new source of sustainable protein products. Herein is a critical review that identifies 1) the most relevant sustainability findings related to the processing of proteinaceous algal biomass to higher value protein products and 2) the potential pathways to improve life cycle assessment (LCA) and techno-economic analysis (TEA) metrics, including life-cycle carbon dioxide equivalent (CO 2 eq), life cycle energy, and minimum selling price (MSP) of these products. The critical review of the literature revealed a large variation in model input parameters relating to these metrics. Therefore, a Monte Carlo analysis was conducted to assess the risk associated with these input variations. To understand the uncertainties that propagate into high-protein algae to products’ systems, we reviewed more than 20 state-of-the-art unit operations for algal biomass processing., including cell disruption, protein solubilization, protein precipitation and purification, and protein concentration. We evaluated displacement of proteinaceous products by algal-bioproducts, including ruminant feed, aquaculture feed, protein tablets, and biopolymers and biopolyesters, with prices in the market ranging from 1.9 to 120 $\$$ kg -1 protein. This review realized that the MSP of ruminant and non-ruminant feed ranges from 0.65±0.56 to 2.9±1.1 $\$$ kg -1 protein, and bioplastics’ MSP ranges from 0.97 to 7.0 $\$$ kg -1 protein. Regarding LCA metrics, there is limited research on life cycle energy in proteinaceous biomass concentration and bioproduct systems, reported at 32.7 MJ kg protein -1 , for animal feed displacement. Animal feed emissions in the literature report negative fluxes, representing environmental benefits, as low as -3.7 kgCO 2 eq kg -1 protein and positive fluxes, i.e., global warming potential, as high as 12.8 kgCO 2 eq kg -1 protein. There is limited research on bioplastics life cycle emissions reported at 0.6 kgCO 2 eq kg -1 protein. In general, the studies to date of algae-derived protein bioproducts showed similar life cycle emissions to soybean meals, nylon, polymers, and polystyrenes. Our risk analysis realized that more than 50% of scenarios can result in negative-net life cycle CO 2 eq emissions. This review and risk analysis assess and demonstrate the scenarios that improve economic and environmental sustainability metrics in high-protein algal bioproducts systems.

09 BIOMASS FUELS↗
DOE OSTI2025

Gas-phase negative ion photoelectron spectroscopy and reactivity of phenylacetylide

Arylacetylides such as phenylacetylide (PhCC–, 1) are important nucleophiles used in synthetic chemistry yet rarely have they been studied as bare carbanions. In this work, the phenylacetylide anion was formed via electrospray ionization (ESI) or multistage mass spectrometry (MSn) experiments and subsequently examined in the gas phase by negative ion photoelectron spectroscopy (NIPES), ion-molecule reactions (IMR), alongside theoretical calculations to probe its fundamental structure and reactivity. Photoelectron spectra of PhCC– (1) revealed vertical (VDE) and adiabatic detachment energies (ADE), both of 3.220 eV. The latter value is also the electron affinity (EA) of the phenylethynyl radical (PhCC•) from which a bond dissociation energy (BDE) of phenylacetylene (PhCCH) was derived to be ca. 131.3 ± 1.7 kcal mol-1 using a gas-phase thermochemical cycle. Detachment of an electron from PhCC– at 266 nm likely results in resonant autodetachment, supported by Franck-Condon Factor (FCF) simulations. The phenylacetylide anion reacts with methyl iodide (CH3I) and allyl iodide (C3H5I) via SN2 nucleophilic displacement with measured rate coefficients of 4.29 and 3.66 × 10-10 cm3 molecule-1 s-1, respectively. The mechanisms associated with these displacement reactions are explained and understood in terms of the reaction kinetics, natural bond orbital (NBO) theory, and Density Functional Theory (DFT) calculations.

Ma, Howard Z.↗
DOE OSTI2025

Life-cycle analysis of microalgae-based polyurethane foams

Polyurethane plastics are essential in many consumer and commercial products such as insulation, furniture, automotive interiors, and clothing. Pathways for producing polyurethane from microalgae offer an opportunity to reduce greenhouse gas emissions and other environmental impacts and can incorporate processes that avoid the use of toxic isocyanates typically used in conventional polyurethane production processes. In this study, the greenhouse gas emissions, fossil energy, and water consumption of biobased polyurethane and biobased non-isocyanate polyurethane were evaluated via life-cycle analysis using the R&D Greenhouse Gases, Regulated Emissions, and Energy Use in Technologies model. Microalgae-based polyurethane foam was found to achieve greenhouse gas emission reductions of up to 79% compared with conventional polyurethane foam production. The greenhouse gas reductions for the non-isocyanate microalgae polyurethane pathway are slightly lower at 58% compared with conventional polyurethane foam. However, it offers additional benefits by reducing toxicity potential compared to the isocyanate polyurethane pathway. The analysis also included a biorefinery-level analysis to evaluate the impact of incorporating polyurethane production into fuel-processing microalgae biorefineries. The sensitivity analyses conducted in this study reveal that improved algae cultivation strategies can lead to decreases of up to 127% and 80% in GHG emissions from the baseline process of Bio-PU and Bio-NIPU, respectively. Likewise, implementation of renewable electricity can result in up to 128% and 74% lower GHG emissions compared to the baseline production of Bio-PU and Bio-NIPU, respectively. Finally, the analysis evaluated different coproduct handling methods including displacement and allocation (based on mass, energy, and market-value). The results suggest that it is important to consider both the displacement and allocation methods as these led to significant differences in the environmental impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantification of storage required for preserving frequency security in wind‐integrated systems

Abstract The penetration of wind power generation into the power grid has been accelerated in recent times due to the aggressive emission targets set by governments and other regulatory authorities. Although wind power has the advantage of being environment‐friendly, wind as a resource is intermittent in nature. In addition, wind power contributes little inertia to the system as most wind turbines are connected to the grid via power electronic converters. These negative aspects of wind power pose serious challenges to the frequency security of power systems as penetration increases. In this work, an approach is proposed where an energy storage system (ESS) is used to mitigate frequency security issues of wind‐integrated systems. ESSs are well equipped to supply virtual inertia to the grid due to their fast‐acting nature, thus replenishing some of the energy storage capability of displaced inertial generation. In this work, a probabilistic approach is proposed to estimate the amount of inertia required by a system to ensure frequency security. Reduction in total system inertia due to the displacement of conventional synchronous generation by wind power generation is considered in this approach, while also taking into account the loss of inertia due to forced outages of conventional units. Monte Carlo simulation is employed for implementing the probabilistic estimation of system inertia. An ESS is then sized appropriately, using the system swing equation, to compensate for the lost inertia. The uncertainty associated with wind energy is modeled into the framework using an autoregressive moving average technique. Effects of increasing the system peak load and changing the wind profile on the expected system inertia are studied to illustrate various factors that might affect system frequency security. The proposed method is validated using the IEEE 39‐bus test system.

17 WIND ENERGY↗
DOE OSTI2020

Defect filtering for thermal expansion induced dislocations in III–V lasers on silicon

Epitaxially integrated III–V semiconductor lasers for silicon photonics have the potential to dramatically transform information networks, but currently, dislocations limit performance and reliability even in defect-tolerant InAs quantum dot (QD)-based lasers. Despite being below the critical thickness, QD layers in these devices contain previously unexplained misfit dislocations, which facilitate non-radiative recombination. We demonstrate here that these misfit dislocations form during post-growth cooldown due to the combined effects of (1) thermal-expansion mismatch between the III–V layers and silicon and (2) mechanical hardening in the active region. By incorporating an additional sub-critical thickness, indium-alloyed “misfit dislocation trapping layer,” we leverage these mechanical hardening effects to our advantage, displacing 95% of misfit dislocations from the QD layer in model structures. Unlike conventional dislocation mitigation strategies, the trapping layer reduces neither the number of threading dislocations nor the number of misfit dislocations. It simply shifts the position of misfit dislocations away from the QD layer, reducing the defects' impact on luminescence. In full lasers, adding a misfit dislocation trapping layer both above and below the QD active region displaces misfit dislocations and substantially improves performance: we measure a twofold reduction in lasing threshold currents and a greater than threefold increase in output power. Overall, our results suggest that devices employing both traditional threading dislocation reduction techniques and optimized misfit dislocation trapping layers may finally lead to fully integrated, commercially viable silicon-based photonic integrated circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2021

ITER cold VDEs in the limit of perfectly conducting walls

Recently, it has been shown that a vertical displacement event (VDE) can occur in ITER even when the walls are perfect conductors, as a consequence of the current quench (CQ) [A. H. Boozer, Phys. Plasmas 26, 114501 (2019)]. We used the extended-MHD code M3D-C1 with an ITER-like equilibrium and induced a CQ to explore cold VDEs in the limit of perfectly conducting walls, using different wall geometries. In the case of a rectangular first wall with the side walls far away from the plasma, we obtained very good agreement with the analytical model developed by Boozer that considers a top/bottom flat-plates wall. We show that the solution in which the plasma remains at the initial equilibrium position is improved when bringing the side walls closer to the plasma. When approximating the ITER first wall as a perfect conductor, the plasma remains stable at the initial equilibrium position far beyond the value predicted by the flat-plates wall limit. When considering an opposite limit in which only the inner shell of the ITER vacuum vessel acts as a perfect conductor, the plasma is displaced during the CQ, but the edge safety factor remains above 2 longer in the current decay compared to the flat-plates wall limit. In all the simulated cases, the VDE is found to be strongly dependent on the plasma current, in agreement with a similar finding in the flat-plates wall limit, showing an important difference with hot VDEs in which the CQ is not a necessary condition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Piezo-optomechanical cantilever modulators for VLSI visible photonics

Visible-wavelength very large-scale integration photonic circuits have a potential to play important roles in quantum information and sensing technologies. The realization of scalable, high-speed, and low-loss photonic mesh circuits depends on reliable and well-engineered visible photonic components. Here, we report a low-voltage optical phase shifter based on piezo-actuated mechanical cantilevers, fabricated on a CMOS compatible, 200 mm wafer-based visible photonics platform. We show linear phase and amplitude modulation with 6 V π cm in differential operation, −1.5 to −2 dB insertion loss, and up to 40 dB contrast in the 700–780 nm range. By adjusting selected cantilever parameters, we demonstrate a low-displacement and a high-displacement device, both exhibiting a nearly flat frequency response from DC to a peak mechanical resonance at 23 and 6.8 MHz respectively, which, through resonant enhancement of Q ∼ 40, further decreases the operating voltage down to 0.15 V π cm.

Dong, Mark↗
DOE OSTI2023

Non-ideal MHD growth of current interchange tearing modes at plasma edge and response to externally-imposed flow

Current interchange tearing modes (CITMs) have been proposed to explain an intermittent eruption of electric current toward a divertor at an edge region of a tokamak device. Extended magnetohydrodynamic (MHD) simulations combined with the Scrape-Off-Layer diffusion model, which has been developed by the authors [Miura et al., Phys. Plasmas 24, 092111 (2017)], are carried out in order to study the growth of a CITM under influences of two-fluid and gyro-viscous effects, or non-ideal MHD effects. Numerical simulations both with and without an externally imposed azimuthal flow show that the growth of a CITM is observed for a relatively small flow velocity, and that a CITM can be a candidate mechanism for the intermittent eruption of the current in a tokamak, whether the growth is under influences of non-ideal MHD effects or not. Here, the growth can be suppressed when an externally imposed azimuthal flow is sufficiently large to cause a finite radial displacement because such a displacement prevents a transition from an interchange to a tearing mode that is the key process of a CITM. Furthermore, it is also found that a stripe pattern similar to so-called streamers is formed in the course of the CITM growth. The basic nature of this streamer-like structure is also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

The electric fields and “lightning jets” of the Sun and solar wind

A model of electric energization of the solar wind and corona is developed, including electro-magnetic particle effects precluded by traditional magneto-hydro (MHD) assumptions. Using standard 1D radial solar models for particle density and temperature, the core gravito-electric field is calculated; and the range of possible photospheric photo-electric fields is estimated. The extant DC field apparently arises from about 460 C of charge displacement, mainly caused by the immense solar energy flux pushing electrons outward. Energetically, this electric field can accelerate surface protons out of the 2 keV gravity well and up to the 4 keV energies observed in the fast solar wind. The electrical energy is released in pervasive, persistent “proton lightning jets,” which are proton beams, charge-neutralized by co-propagating electrons. The jets are formed by pinched “avalanche breakdown” of the weakly ionized photosphere, probably initiated on the down-welling edges of solar surface granulations. These energetic jets will glow as discrete filamentary surface spicules and will be observed in reflected solar light as the diffuse K-corona. Significantly, the total charge displacement and observed fast wind speed are quantitatively predicted by a novel “virial limit”: the (positive) electrical potential energy at r = 0 is limited in magnitude to the 10 keV gravitational well at r = 0.

Physics↗
DOE OSTI2023

In situ measurements of non-equilibrium positron state defects during He irradiation in Si

Radiation-induced property changes in materials originate from the energy transfer from an incoming particle to the existing lattice, displacing atoms. The displaced atoms can cause the formation of extended defects including dislocation loops, voids, or precipitates. The non-equilibrium defects created during damage events determine the extent of these larger defects and are a function of dose rate, material, and temperature. However, these defects are transient and can only be probed indirectly. Herein, we present direct experimental measurements and evidence of irradiated non-equilibrium vacancy formation, where in situ positron annihilation spectroscopy was used to prove the generation of non-equilibrium defects in silicon.

36 MATERIALS SCIENCE↗