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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sampling Rare Events in Aqueous Systems Using Molecular Simulations

Birth of a new distinct phase is a phenomenon encountered in a myriad of processes, and has wide ranging consequences in material processing, biological self-assembly, separations and several other processes. Several phase transitions are nucleation driven. The nucleation events occur over nanosecond timescales and involve hundreds to thousands of molecules. These length and timescales are difficult to access in experiments, thereby making experimental studies of nucleation challenging. On the other hand, molecular simulations sample the nanosecond and nanometer scales making them ideal to study nucleation. However, nucleation is a rare event, meaning that the waiting time to observe one nucleation event is significant. This makes simulation studies of rare events challenging. The project focused on a multi-pronged approach to address such challenges to develop the next generation rare event sampling methods for molecular simulations. The key outcomes of our work include developing more effective methods for sampling rare events, utilizing machine learning to better elucidate nucleation mechanisms, development of software for easy implementation of the methodologies, and applications of the methods to realistic systems to push the method applicability beyond model systems. Overall, this work has enabled pushing the frontiers of molecular simulations to study rare events with a focus on nucleation in aqueous solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Determination of the argon spectral function from ( e , e ' p ) data

The E12-14-012 experiment, performed in Jefferson Lab Hall A, has measured the $(e, e'p)$ cross section in parallel kinematics using a natural argon target. Here, we report the full results of the analysis of the data set corresponding to beam energy 2.222 GeV, and spanning the missing momentum and missing energy range $15 \lesssim p_m \lesssim 300$ MeV/c and $12 \lesssim E_m \lesssim 80$ MeV. The reduced cross section, determined as a function of $p_m$ and $E_m$ with $\approx$4\% accuracy, has been fitted using the results of Monte Carlo simulations involving a model spectral function and including the effects of final state interactions. The overall agreement between data and simulations turns out to be quite satisfactory ($\chi^2$/n.d.o.f.=1.9). Furthermore, the resulting spectral function will provide valuable new information, needed for the interpretation of neutrino interactions in liquid argon detectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Effects of temperature and density evolution in MHD simulations of HIT-SI

The helicity injected torus-steady inductive (HIT-SI) experiment uses steady inductive helicity injection to form a spheromak equilibrium and sustain the structure against resistive decay. Helicity injection is performed using two half-tori “injectors” connected to the main plasma volume, whose fields are oscillated in an AC manner. The properties of the sustained spheromak equilibrium have been experimentally observed to vary with the frequency of the injector oscillation, producing higher current gains and more-symmetric and outwardly shifted current centroids with higher frequency. A computational scan of injector frequency using the 3D MHD code PSI-Tet, which models the entire HIT-SI plasma volume including the injectors, has been performed, including a comparison of the results using the full Hall MHD model to those obtained using a simplified “zero-beta” (constant temperature and density) model. The results of both PSI-Tet models are also compared with experimental data and with simulations using the NIMROD code, which does not model the injector regions. The results of the PSI-Tet simulations show that the average temperature and current gain increase with injector frequency, in agreement with experimental trends. The simulations also show qualitative changes in the dynamics of several quantities with increasing injector frequency, such as density oscillations and current evolution. However, the outward shift and symmetrizing of the current centroid, observed experimentally, are not observed in these MHD simulations, indicating that unresolved or excluded dynamics may be important.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Modeling dislocation-related leakage currents in GaN p-n diodes

Finite element analysis software was used to model and visualize two p-n junction models: one with a single threading dislocation (TD) and a control model without a dislocation. TDs are modeled as a Gaussian distribution of trap states with an FWHM of 5 nm localized around the r=0 line in a cylindrical coordination such that the linear trap state density was 1 trap/c-translation; this model allows the cylindrical symmetry of the c-plane GaN crystal orientation to be utilized to avoid more computationally intensive 3D models. It was discovered that the interaction of the charged dislocation region with the p-n junction had many notable effects. At zero bias, it was observed that the depletion region width (using the Depletion Approximation) and the maximum electric field were markedly reduced near the dislocation line. More significantly, an asymmetric reduction in the diffusion barrier for electrons (Vbieff=3.03eV) and holes (Vbieff=0.81eV) was observed due to the asymmetric nature of the dislocation band bending related to the doping. The asymmetric reductions in diffusion barriers persisted into VA=2.4V leakage case where asymmetric current profiles for electrons and holes were also observed. Lastly, the diffusion barrier reduction resulted in an additional Shockley-Read-Hall nonradiative recombination leakage caused by a high np-product and trap state density near the intersection of the dislocation with the junction.

Robertson, C. A. (ORCID:0000000300122262)↗
DOE OSTI2025

Entropy is an important design principle in the photosystem II supercomplex

Photosystem II (PSII) can achieve near-unity quantum efficiency of light harvesting in ideal conditions and can dissipate excess light energy as heat to prevent the formation of reactive oxygen species (ROS) under light stress. Understanding how this pigment–protein complex accomplishes these opposing goals is a topic of great interest that has so far been explored primarily through the lens of the system energetics. Despite PSII’s known flat energy landscape, a thorough consideration of the entropic effects on energy transfer in PSII is lacking. In this work, we aim to discern the free energetic design principles underlying the PSII energy transfer network. To accomplish this goal, we employ a structure-based rate matrix and compute the free energy terms in time following a specific initial excitation to discern how entropy and enthalpy drive ensemble system dynamics. We find that the interplay between the entropy and enthalpy components differ among each protein subunit, which allows each subunit to fulfill a unique role in the energy transfer network. This individuality ensures that PSII can accomplish efficient energy trapping in the reaction center (RC), effective nonphotochemical quenching (NPQ) in the periphery, and robust energy trapping in the other-monomer RC if the same-monomer RC is closed. We also show that entropy, in particular, is a dynamically tunable feature of the PSII free energy landscape accomplished through regulation of LHCII binding. These findings help rationalize natural photosynthesis and provide design principles for more efficient solar energy harvesting technologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Particle-Hole Asymmetric Ferromagnetism and Spin Textures in the Triangular Hubbard-Hofstadter Model

In a lattice model subject to a perpendicular magnetic field, when the lattice constant is comparable to the magnetic length, one enters the “Hofstadter regime,” where continuum Landau levels become fractal magnetic Bloch bands. Strong mixing between bands alters the nature of the resulting quantum phases compared to the continuum limit; lattice potential, magnetic field, and Coulomb interaction must be treated on equal footing. Using determinant quantum Monte Carlo and density matrix renormalization group techniques, we study this regime numerically in the context of the Hubbard-Hofstadter model on a triangular lattice. In the field-filling phase diagram, we find a broad wedge-shaped region of ferromagnetic ground states for filling factor ν ≤ 1 , bounded below by filling factor ν = 1 and bounded above by half filling the lowest Hofstadter subband. We observe signatures of SU(2) quantum Hall ferromagnetism at filling factors ν = 1 and ν = 3 . The phases near ν = 1 are particle-hole asymmetric, and we observe a rapid decrease in ground-state spin polarization consistent with the formation of skyrmions only on the electron doped side. At large fields, above the ferromagnetic wedge, we observe a low-spin metallic region with spin correlations peaked at small momenta. We argue that the phenomenology of this region likely results from exchange interaction mixing fractal Hofstadter subbands. The phase diagram derived beyond the continuum limit points to a rich landscape to explore interaction effects in magnetic Bloch bands. Published by the American Physical Society 2024

Ding, Jixun K.↗
DOE OSTI2023

System study of the use of ferrite inductive inserts to improve beam in PSR

The effect of space charge has long been compensated in the PSR by offsetting the capacitive impedance of the ring with an inductive component. The effect of space charge will be discussed in detail as it pertains to rings in general, and the history of the use of the inductive insert in the PSR is also presented. An overview of ferrite properties is then provided, as well as methods for measuring ferrite properties, and several candidate ferrites are discussed. Finally, the considerations for designing an inductive insert will be fully presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Predicting nutrition and environmental factors associated with female reproductive disorders using a knowledge graph and random forests

Female reproductive disorders (FRDs) are common health conditions that may present with significant symptoms. Diet and environment are potential areas for FRD interventions. We utilized a knowledge graph (KG) method to predict factors associated with common FRDs (for example, endometriosis, ovarian cyst, and uterine fibroids). We harmonized survey data from the Personalized Environment and Genes Study (PEGS) on internal and external environmental exposures and health conditions with biomedical ontology content. We merged the harmonized data and ontologies with supplemental nutrient and agricultural chemical data to create a KG. We analyzed the KG by embedding edges and applying a random forest for edge prediction to identify variables potentially associated with FRDs. We also conducted logistic regression analysis for comparison. Across 9765 PEGS respondents, the KG analysis resulted in 8535 significant or suggestive predicted links between FRDs and chemicals, phenotypes, and diseases. Amongst these links, 32 were exact matches when compared with the logistic regression results, including comorbidities, medications, foods, and occupational exposures. Mechanistic underpinnings of predicted links documented in the literature may support some of our findings. Our KG methods are useful for predicting possible associations in large, survey-based datasets with added information on directionality and magnitude of effect from logistic regression. These results should not be construed as causal but can support hypothesis generation. This investigation enabled the generation of hypotheses on a variety of potential links between FRDs and exposures. Future investigations should prospectively evaluate the variables hypothesized to impact FRDs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

The Compact Structures of Massive z ~ 0.7 Post-starburst Galaxies in the ${\bf{SQuIGG}}\vec{{\boldsymbol{L}}}{\bf{E}}$ Sample

We present structural measurements of 145 spectroscopically selected intermediate-redshift (z ~ 0.7), massive (M $\star$ ~ 10 11 M ⊙ ) post-starburst galaxies from the ${\bf{SQuIGG}}\vec{{\boldsymbol{L}}}{\bf{E}}$ sample measured using wide-depth Hyper Suprime-Cam i-band imaging. This deep imaging allows us to probe the sizes and structures of these galaxies, which we compare to a control sample of star-forming and quiescent galaxies drawn from the LEGA-C Survey. We find that post-starburst galaxies systematically lie ~0.1 dex below the quiescent mass–size (half-light radius) relation, with a scatter of ~0.2 dex. This finding is bolstered by nonparametric measures, such as the Gini coefficient and the concentration, which also reveal these galaxies to have more compact light profiles than both quiescent and star-forming populations at similar mass and redshift. The sizes of post-starburst galaxies show either negative or no correlation with the time since quenching, such that more recently quenched galaxies are larger or similarly sized. This empirical finding disfavors the formation of post-starburst galaxies via a purely central burst of star formation that simultaneously shrinks the galaxy and shuts off star formation. We show that the central densities of post-starburst and quiescent galaxies at this epoch are very similar, in contrast with their effective radii. The structural properties of z ~ 0.7 post-starburst galaxies match those of quiescent galaxies that formed in the early universe, suggesting that rapid quenching in the present epoch is driven by a similar mechanism to the one at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Microstructural evolution and intermetallic formation in Zn-3Mg (wt%) powder mixture processed by high-pressure torsion

Severe plastic deformation (SPD) techniques have been used extensively over the past 40 years for producing strong metals and alloys. High-pressure torsion (HPT) is one of the most promising SPD techniques for achieving high strength through nanoscale grain refinement and phase transformation. In this research, a mixture of pure zinc (Zn) and magnesium (Mg) powders, Zn-3Mg (wt%), was HPT-processed under a pressure of 6 GPa for 1, 5, 10, 20, and 30 turns at room temperature to achieve a high strength biodegradable material. In order to understand the effects of pre-consolidation on the resulting microstructure and hardness, HPT processing was performed on loose powders placed in the die and also on a pre-compacted powder mixture and the resulting HPT disks were characterized by X-ray diffraction, scanning electron microscopy, atom probe tomography, and Vickers microhardness. In both cases, the HPT disk microstructures contained nanoscale grains, and stable and metastable strain-induced intermetallics, but an unusual softening appeared at large shear strains. Grain size, grain morphology, and the formation of different intermetallics were analyzed to explain the unusual hardness distribution, and it was found that an inverse Hall-Petch relationship between hardness and grain size exists. It is suggested that thermally-activated phenomena such as grain boundary sliding contributed to the strain-induced softening of this nano-structured biomaterial due to its low melting point. Finally, the current results are compared with those for HPT-processed cast alloys and hybrids of the same composition.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Determination of the titanium spectral function from ($e,e'p$) data

The E12-14-012 experiment, performed in Jefferson Lab Hall A, has measured the (e, e'p) cross section in parallel kinematics using a natural titanium target. In this paper, we report the analysis of the dataset obtained in different kinematics for our solid natural titanium target. Data were obtained in a range of missing momentum and missing energy between 15 ≲ p m ≲ 250 MeV / c and 12 ≲ E m ≲ 80 MeV, respectively, and using an electron beam energy of 2.2 GeV. We measured the reduced cross section with ~7% accuracy as a function of both missing momentum and missing energy. Furthermore, our Monte Carlo simulation, including both a model spectral function and the effects of final-state interactions, satisfactorily reproduces the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Computational Fluid Dynamics Simulations to Support Efficiency Improvements in Aluminum Smelting Process

Smelting is broadly described as the extraction of a metal from its ore. In the United States, aluminum is commonly produced by smelting alumina in bauxite using the Hall-Héroult process. Optimization of equipment and processes in conventional smelting is crucial to enhancing process efficiency and productivity, is necessary for improving the techno-economic feasibility, which directly manifests as the growth of the American economy. To achieve optima, insightful data on the multiphysics phenomena that are inherent to the process must be obtained through physical investigation or high-fidelity numerical simulations. The resolution of relevant scales in time and space for smelting operations requires intensive, high-performance computing (HPC) simulations. Hostile operating conditions limit physical data acquisition to specific techniques; therefore, these data do not describe the multiscale interaction of simultaneous effects. Fortunately, in recent decades, significant advancements in computing hardware and computational methods have made the numerical resolution of such a complex process possible. In this study, a high-fidelity simulation of aluminum smelting was performed using an open-source tool, OpenFOAM, which analyzed many parameters characteristic to underlying phenomena. A multiphysics model based on the Eulerian-Eulerian multifluid approach was adopted. This model can resolve critical issues in the electrolytic smelting of aluminum, such as bubbling of carbon dioxide from the anode(s), magnetohydrodynamics from electromagnetic effects, ionic dissolution of the alumina in the electrolyte, and the evolution of thermal profiles. This study provides valuable connectivity for characteristic data that can direct the future designs of efficient smelters. A basic framework to model and simulate the smelting process using OpenFOAM is presented for user modification in keeping with process development. Of relevance to the flow field, a detailed investigation of vortices produced by bubble motion and electromagnetics is discussed, along with their impact on the evolution of thermal profiles. The predictions show small-scale vortices in the clearance between the anode and cathode caused by magnetic forces. Predictions also indicate relatively large-scale vortices in the inter-anode space resulting from carbon dioxide rising through the electrolytic flow field. The formation of vortices at the edges of anodes was shown to direct alumina charged by the feeder to the bottom of the anodes, thus preventing the entrapment of gas bubbles in the periphery of the bottom of the anode. Symmetry was observed in the location of cold spots in the electrolytic mixture in the vicinity of the feeder. Cold spots were also observed in the clearance between the anode and cathode due to the flow’s transmission of unconverted alumina to this region.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theory for Cd 3 As 2 thin films in the presence of magnetic fields

Here we present a theory for thin films of the Dirac semimetal Cd 3 ⁢As 2 in the presence of magnetic fields. We show that, above a critical thickness, specific subbands n of thin film Cd 3 ⁢As 2 are in a quantum spin Hall insulator regime and study their response to in- and out-of-plane magnetic fields. We find that sufficiently large in-plane Zeeman fields drive the system toward a 2D Dirac semimetal regime, provided the field is directed perpendicular to a high-symmetry mirror plane. For other directions, we find the Dirac points to be weakly gapped. We further investigate how the system responds to finite out-of-plane field components, both starting from the quantum spin Hall regime at small in-plane fields and from the 2D Dirac semimetal regimes at larger in-plane fields, addressing recent experimental observations in A. C. Lygo et al. [Phys. Rev. Lett. 130, 046201 (2023)] and B. Guo et al. [Phys. Rev. Lett. 131, 046601 (2023)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Evaluation of Modular and Scalable Downstream Passage Systems for Silver American Eels

Implementation of effective downstream passage for silver-phase American Eel (Anguilla rostrata) at hydropower dams using methods that are economically feasible has been a challenge for many project owners. Due to the potential for high mortality rates during turbine passage, resource agencies have focused on mandatory prescriptions that prevent entrainment by physically excluding eels (i.e., narrow trash rack bar spacing) or eliminating turbines as a passage route (i.e., unit shutdowns at night when eel movement is greatest). Both of these options can significantly impact the economic viability of a project. Consequently, there is a need for alternative technologies that can provide safe and effective downstream passage for silver eels without having a major impact on the ability of a project to generate power during the eel downstream migration period. This need is of particular concern now because about 300 hydropower projects within the range of American Eel freshwater habitats are scheduled to be relicensed by the Federal Energy Regulatory Commission (FERC) in the next 15 years

13 HYDRO ENERGY↗
DOE OSTI2025

Laser powder bed fusion of ODS Fe–Cr–Al (0.3Zr, 0.3Y 2 O 3 ): Unveiling processing-microstructure- mechanical property relationships

Here, this study investigates the fabrication of oxide dispersion strengthened (ODS) Fe-Cr-Al alloys via laser powder bed fusion (LPBF) with strategic additions of 0.3 wt% Zr and 0.3 wt% Y 2 O 3 for enhanced mechanical performance in nuclear applications. Systematic processing parameter optimization yielded three distinct conditions: one low-density product with significant defects and two near-full-density materials with improved consolidation. Comprehensive characterization confirmed single-phase α-ferrite matrix formation with successful incorporation of Y-, Zr-, O-, and C-rich precipitates characteristic of ODS alloys. However, precipitate density remained low (∼10 7 cm −3 ), resulting in sink strength values substantially below optimal levels for radiation resistance. Microhardness values (mid-200s HV) correlated inversely with grain size following the Hall-Petch relationship, indicating grain boundary strengthening as the dominant mechanism rather than precipitation strengthening. The optimized processing conditions achieved excellent mechanical properties with room temperature yield strength of approximately 500 MPa and 30 % elongation, demonstrating superior strength-ductility synergy compared to other additively manufactured ODS materials and performance consistent with literature values for LPBF-processed ODS-FeCrAl alloys. This investigation reveals both the potential and limitations of LPBF processing for ODS Fe-Cr-Al alloys. While successful defect-free fabrication was achieved, results highlight the critical need for systematic optimization of processing parameters and post-processing heat treatments to enhance precipitate density for effective dispersion strengthening and radiation resistance while maintaining additive manufacturing advantages.

Additive manufacturing↗
DOE OSTI2022

On the efficacy of post-build thermomechanical treatments to improve properties of Zirconium fabricated using ultrasonic additive manufacturing

Here, hot-isostatic pressing has been applied to Zirconium plate fabricated using the ultrasonic additive manufacturing (UAM) technique to enhance interfacial bond quality. Specimens heated to 800 C for 1 h at 100 MPa pressure showed grain growth across many prior foil-to-foil interfaces, thereby increasing foil adhesion. In addition to the material softening induced by a loss of Hall-Petch strengthening, premature failure of specimens loaded parallel to the build direction was observed. Premature specimen failure was attributed to the local delamination at prior foil-to-foil boundaries where grain growth was pinned by Ti impurities introduced during the UAM process via the interaction between a Ti-alloy buffer foil and the welded Zr-foils underneath. In addition, the presence of Ti along select foil interfaces resulted in the nucleation and growth of secondary (Zr,Ti)(Fe,Cr) laves phases during higher-temperature thermomechanical processing. Using a combination of micro-scale X-ray computed tomography, fractography, and in-situ digital image correlation, the effect of defects along prior foil-to-foil boundaries was revealed as delamination-assisted plasticity accelerated specimen failure in preferred tensile orientations. These findings underscore the importance of impurity control when optimizing weld quality of higher-strength material systems using ultrasonic welding.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ferroelectric Switching of Pure Spin Polarization in Two-Dimensional Electron Gas

Two-dimensional electron gas (2DEG) created at compound interfaces can exhibit a broad range of exotic physical phenomena, including quantum Hall phase, emergent ferromagnetism, and superconductivity. Although electron spin plays key roles in these phenomena, the fundamental understanding and application prospects of such emergent interfacial states have been largely impeded by the lack of purely spin-polarized 2DEG. In this paper, by first-principles calculations of the multiferroic superlattice GeTe/MnTe, we find the ferroelectric polarization of GeTe is concurrent with the half-metallic 2DEG at interfaces. Remarkably, the pure spin polarization of the 2DEG can be created and annihilated by polarizing and depolarizing the ferroelectrics and can be switched (between pure spin-up and pure spin-down) by flipping the ferroelectric polarization. Given the electric-field amplification effect of ferroelectric electronics, we envision multiferroic superlattices could open up new opportunities for low-power, high-efficiency spintronic devices such as spin field-effect transistors.

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

The solenoidal large intensity device (SoLID) for JLab 12 GeV

The solenoidal large intensity device (SoLID) is a new experimental apparatus planned for Hall A at the Thomas Jefferson National Accelerator Facility (JLab). SoLID will combine large angular and momentum acceptance with the capability to handle very high data rates at high luminosity. With a slate of approved high-impact physics experiments, SoLID will push JLab to a new limit at the QCD intensity frontier that will exploit the full potential of its 12 GeV electron beam. In this paper, we present an overview of the rich physics program that can be realized with SoLID, which encompasses the tomography of the nucleon in 3D momentum space from semi-inclusive deep inelastic scattering, expanding the phase space in the search for new physics and novel hadronic effects in parity-violating DIS, a precision measurement of J/ψ production at threshold that probes the gluon field and its contribution to the proton mass, tomography of the nucleon in combined coordinate and momentum space with deep exclusive reactions, and more. To meet the challenging requirements, the design of SoLID described here takes full advantage of recent progress in detector, data acquisition and computing technologies. In addition, we outline potential experiments beyond the currently approved program and discuss the physics that could be explored should upgrades of CEBAF become a reality in the future.

3D imaging↗