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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effect of Mach number and volume fraction in air-shock interacting with a bed of randomly distributed spherical particles

Shock-particle interaction is a fundamental problem in many engineering applications, with the dynamics being heavily influenced by the incident-shock Mach number and the particle volume fraction. In this paper we present fully resolved inviscid simulations of an incident-shock wave traveling through a bed of randomly distributed spherical particles. We vary the strength of the incident shock along with the particle volume fraction in order to study the complex wave interaction during shock-particle interaction. In this study we are interested in the early-time behavior during which the particles do not move and hence in our simulations all the particles are fixed in space. We compute the streamwise average of flow field quantities to generate the x - t contour plots to study the unsteady oscillations inside the particle bed. We observe that the transmitted shock slows down under certain conditions and it is partly due to tortuosity and partly due to weakening caused by energy dissipation. We also present the force histories of the streamwise drag and lift forces for all the particles. The random distribution of particles leads to high variability in the drag force experienced by the particles. We compute the mean peak drag force as a function of the streamwise location to study the mean behavior of the transmitted shock. Based on our findings, we propose simple modifications to improve the current point-particle models used in Euler-Lagrange simulations of shock interacting with a bed of particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Closeout Report for CTEQ Summer School 2017

The 2017 CTEQ school was held on the campus of the University of Pittsburgh during July 18-28, 2017. The school consisted of eight days of lectures and discussion where students interact closely with distinguished experts with a broad range of expertise. The CTEQ schools have proven to be extremely useful for students involved at both the Intensity Frontier and the Energy Frontier. The audience for these schools is primarily the younger generation of high energy elementary particle physicists—typically advanced graduate students and postdocs, and are roughly evenly divided between experimental and theoretical disciplines. The CTEQ schools provide the participants with a deeper understanding and improved competency of the fundamental ideas, tools, and techniques that serve as the foundation for all our current investigations of the Standard Model (SM) and beyond. The broader impact is conveyed through the students’ strengthened awareness of the context of their research in the overall endeavor of fundamental physics. The interactive nature of the schools encourages the skills necessary for communicating the excitement and results within collaborations, and also to the wider public. Traditionally, the CTEQ Summer Schools take place in the US in alternative years. In the other years, the Schools are organized by an Institute outside the US. Thus the US school funding is requested bi-annually.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Nonlinear phenomena in RF wave propagation in magnetized plasma: A review

Nonlinear phenomena in RF wave propagation has been observed from the earliest days in basic laboratory experiments going back to the 1960s [1], followed by observations of parametric instability (PDI) phenomena in large scale RF heating experiments in magnetized fusion plasmas in the 1970s and beyond [2]. Although not discussed here, the importance of PDI phenomena has also been central to understanding anomalous absorption in laser-fusion experiments (ICF) [3]. In this review I shall discuss the fundamentals of nonlinear interactions among waves and particles, and in particular, their role in PDIs. This phenomenon is distinct from quasi-linear phenomena that are often invoked in calculating absorption of RF power in wave heating experiments in the core of magnetically confined plasmas [4]. Indeed, PDIs are most likely to occur in the edge of magnetized fusion plasmas where the electron temperature is modest and hence the oscillating quiver velocity of charged particles can be comparable to their thermal speeds. Specifically, I will review important aspects of PDI theory and give examples from past experiments in the ECH/EBW, lower hybrid (LHCD) and ICRF/IBW frequency regimes. Importantly, PDI is likely to play a fundamental role in determining the so-called “density limit” in lower hybrid experiments that has persisted over the decades and still central to understanding present day experiments [5-7].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A computational approach for the annotation of hydrogen-bonded base interactions in crystallographic structures of the ribozymes

A fundamental understanding of the atomic level interactions in ribonucleic acid (RNA) and how they contribute towards RNA architecture is an important knowledge platform to develop through the discovery of motifs from simple arrangements base pairs, to more complex arrangements such as triples and larger patterns involving non-standard interactions. The network of hydrogen bond interactions is important in connecting bases to form potential tertiary motifs. Therefore, there is an urgent need for the development of automated methods for annotating RNA 3D structures based on hydrogen bond interactions. COnnection tables Graphs for Nucleic ACids (COGNAC) is automated annotation system using graph theoretical approaches that has been developed for the identification of RNA 3D motifs. This program searches for patterns in the unbroken networks of hydrogen bonds for RNA structures and capable of annotating base pairs and higher-order base interactions, which ranges from triples to sextuples. COGNAC was able to discover 22 out of 32 quadruples occurrences of the Haloarcula marismortui large ribosomal subunit (PDB ID: 1FFK) and two out of three occurrences of quintuple interaction reported by the non-canonical interactions in RNA (NCIR) database. These and several other interactions of interest will be discussed in this paper. These examples demonstrate that the COGNAC program can serve as an automated annotation system that can be used to annotate conserved base-base interactions and could be added as additional information to established RNA secondary structure prediction methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗
DOE OSTI2021

Diversifying Composition Leads to Hierarchical Composites with Design Flexibility and Structural Fidelity

Although significant progress has been made in the self-assembly of nanostructures, present successes heavily rely on precision in building block design, composition, and pair interactions. These requirements fundamentally limit our ability to synthesize macroscopic materials where the likelihood of impurity inclusion escalates and, more importantly, to access molecular-to-nanoscopic-to-microscopic-to-macroscopic hierarchies, since the types and compositions of building blocks vary at each stage. Inspired by biological blends and high-entropy alloys, we hypothesize that diversifying the blend’s composition can overcome these limitations. Increasing the number of components increases mixing entropy, leading to the dispersion of different components and, as a result, enhances interphase miscibility, weakens the dependence on specific pair interactions, and enables long-range cooperativity. This hypothesis is validated in complex blends containing small molecules, block copolymer-based supramolecules, and nanoparticles/colloidal particles. Hierarchically structured composites can be obtained with formulation flexibility in the filler selection and blend composition. It is worth noting that, by adding small molecules, we can solve the size constraint that plagues traditional block copolymer/nanoparticle blends. Detailed characterization and simulation further confirm that each component is distributed to locally mediate unfavorable interactions, cooperatively mitigate composition fluctuations, and retain structural fidelity. Furthermore, the blends have sufficient mobility to access tunable microstructures without compromising the order of the nanostructure. Besides establishing a kinetically viable pathway to release current constraints in the composite design and to navigate uncertainties during structure formation over multiple length scales, the present study demonstrates that entropy-driven behaviors can be realized in systems beyond high-entropy alloys despite inherent differences between metal alloys and organic/inorganic hybrids.

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

Active predation, phylogenetic diversity, and global prevalence of myxobacteria in wastewater treatment plants

The operation of modern wastewater treatment plants (WWTPs) is driven by activated sludge microbiota, a complex assemblage of trophically interacting microorganisms. Microbial predation is crucial to fundamental understanding of how biological interactions drive microbiome structuring and functioning of WWTPs. However, predatory bacteria have received little attention regarding their diversity, activity, and ecological function in activated sludge, limiting the exploitation of food web interactions for wastewater microbiome engineering. Here, by using rRNA-stable isotope probing of activated sludge microbiota with 13 C-labeled prey bacteria, we uncovered diverse as-yet-uncultivated putative predatory bacteria that actively incorporated 13 C-biomass. Myxobacteria, especially Haliangium and the mle1-27 clade, were found as the dominant active predators, refreshing conventional views based on a few predatory isolates of Bdellovibrionota from WWTPs. The identified predatory bacteria showed more selective predation on prey compared with the protists dominated by ciliates, providing in situ evidence for inter-domain predation behavior divergence in activated sludge. Putative predatory bacteria were tracked over a two-year microbiome monitoring effort at a local WWTP, revealing the predominance of Myxococcota (6.5 ± 1.3%) over Bdellovibrionota (1.0 ± 0.2%) lineages. Phylogenetic analysis unveiled highly diverse myxobacteria inhabiting activated sludge and suggested a habitat filtering effect in global WWTPs. Further mining of a global activated sludge microbiome dataset revealed the prevalence of Myxococcota (5.4 ± 0.1%) species and potential impacts of myxobacterial predation on process performance. Collectively, our findings provided unique insights into the predating activity, diversity, and prevalence of Myxococcota species in activated sludge, highlighting their links with wastewater treatment processes via trophic regulation of enteric and functional bacteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures

Transition metal carbides have been adopted in energy storage, conversion, and extreme environment applications. Advancements in their 2D counterparts, known as MXenes, enable the design of unique structures at the ~1 nm thickness scale. Alkali cations have been essential in MXenes manufacturing processing, storage, and applications, however, exact interactions of these cations with MXenes are not fully understood. In this study, using Ti 3 C 2 T x , Mo 2 TiC 2 T x , and Mo 2 Ti 2 C 3 T x MXenes, we present how transition metal vacancy sites are occupied by alkali cations, and their effect on MXene structure stabilization to control MXene’s phase transition. We examine this behavior using in situ high-temperature x-ray diffraction and scanning transmission electron microscopy, ex situ techniques such as atomic-layer resolution secondary ion mass spectrometry, and density functional theory simulations. In MXenes, this represents an advance in fundamentals of cation interactions on their 2D basal planes for MXenes stabilization and applications. Broadly, this study demonstrates a potential new tool for ideal phase-property relationships of ceramics at the atomic scale.

42 ENGINEERING↗
DOE OSTI2024

Enhancing Biopreparedness through a Model System to Understand the Molecular Mechanisms that Lead to Pathogenesis and Disease Transmission: NW-BRaVE

The science of biopreparedness to counter biological threats hinges on understanding the fundamental principles and molecular mechanisms that lead to pathogenesis and disease transmission. Our vision to address this challenge is to create a powerful and user-friendly platform to elucidate the fundamental principles of how molecular interactions drive pathogen-host relationships and host shifts. We will enable groundbreaking discoveries by integrating a wide range of structural, genomics, proteomics, and other advanced omics measurements, along with evolutionary and artificial intelligence predictions. To make sure the system is applicable to real-world problems, we will develop it in the context of a tractable model system, the small, abundant, and accessible photosynthetic cyanobacteria and their constantly co-adapting viral pathogens, cyanophages. This model will maintain the system’s applicability to real-world problems and techniques, but the overall focus will be on elucidating general principles of detecting, assessing, and surveilling molecular interaction, adaptation, and coevolution that are system agnostic and therefore extensible to other viral-host interactions. Our overall objectives are to (1) identify the molecular complexes that comprise the cyanobacteria redox macromolecular subsystem and how they dynamically change with bacteriophage infection in situ, using cryo-electron tomography; (2) profile regulatory changes during infection using proteomics, multiomics, and experimental validation, and integrate the data with in situ structures; (3) use genomics and metagenomics to determine environmental and population factors across time scales that impact the interactions between marine cyanobacteria and their cyanophage parasites, predicting the evolutionary origins of in situ structural and functional interactions, convergence and coevolution; and (4) develop a data integration and transformation platform that facilitates the integration of in situ, proteomic, and evolutionary measurements of molecular interactions to surveil diverse hosts and parasites in various environmental contexts. These objectives address Focus Area 2 Reveal Molecular Interactions Across Biological Scales for Design of Targeted Interventions. Our powerful and user-friendly platform will enhance connections between the often-siloed fields of structure, molecular phenotype, and evolutionary genomics that are key to biopreparedness, but in need of integration (Figure 1). We will build an integrated navigation tool to facilitate the effective use of globally distributed experimental data for integrated analysis and predictive modeling. The project will develop, implement, and test a platform to assess host-pathogen molecular interactions, adaptation to hosts and host shifts, and coevolution between hosts and pathogens, successfully impacting the research community by revolutionizing abilities to study any host-pathogen interaction, encourage diverse community contributions, and gain fundamental insights into how proteins adapt to new contexts. This ability will be critical for designing early interventions to address future threats. We will build surveillance training capability, aiming for a fair and equitable response to future pandemics and biothreats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Characterization of ablator dynamics initiated by picket-pulse conditions

Direct-drive laser-fusion targets may include low-cost plastic ablator material. Here, this work describes a tabletop experimental system designed to enable the investigation of the interaction of such ablator material as a function of the laser wavelength and the associated excitation mechanism. This experimental system offers time-resolved imaging of the material response with subpicosecond temporal resolution and ≈1-μm spatial resolution. The system involves synchronized femtosecond and picosecond lasers to initiate and characterize the dynamics of polystyrene planar targets irradiated by conditions similar to a “picket” prepulse from a direct-drive pulse shape. Ultrafast imaging of the initial excitation process followed by the resulting critical plasma formation, shock-wave propagation, and blowoff plasma expansion is used to compare the impact of excitation wavelength, 355 nm or 266 nm, on the ensuing dynamics. This work aims to investigate fundamental laser material interactions to help advance physics models that can inform the development of laser driver and target designs.

42 ENGINEERING↗
DOE OSTI2022

Melt-Pool Dynamics and Microstructure of Mg Alloy WE43 under Laser Powder Bed Fusion Additive Manufacturing Conditions

Magnesium-based alloy WE43 is a state-of-the-art bioresorbable metallic implant material. There is a need for implants with both complex geometries to match the mechanical properties of bone and refined microstructure for controlled resorption. Additive manufacturing (AM) using laser powder bed fusion (LPBF) presents a viable fabrication method for implant applications, as it offers near-net-shape geometrical control, allows for geometry customization based on an individual patient, and fast cooling rates to achieve a refined microstructure. In this study, the laser–alloy interaction is investigated over a range of LPBF-relevant processing conditions to reveal melt-pool dynamics, pore formation, and the microstructure of laser-melted WE43. In situ X-ray imaging reveals distinct laser-induced vapor depression morphology regimes, with minimal pore formation at laser-scan speeds greater than 500 mm/s. Optical and electron microscopy of cross-sectioned laser tracks reveal three distinct microstructural regimes that can be controlled by adjusting laser-scan parameters: columnar, dendritic, and banded microstructures. These regimes are consistent with those predicted by the analytic solidification theory for conduction-mode welding, but not for keyhole-mode tracks. The results provide insight into the fundamental laser–material interactions of the WE43 alloy under AM-processing conditions and are critical for the successful implementation of LPBF-produced WE43 parts in biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

FY 2014 Sodium-Supercritical CO 2 Interactions in the SNAKE Experiment Facility

One appealing feature of the supercritical carbon dioxide Brayton cycle energy conversion system is the small footprint that the hardware requires, which is in part due to the use of compact diffusion-bonded heat exchangers such as Printed Circuit Heat Exchanger (PCHEs) or Hybrid Heat Exchangers (H 2 X) as the heat source heat exchanger (sodium-to-CO 2 ) as well as the recuperator and cooler modules. Although PCHEs and H 2 Xs have a high degree of structural integrity, the potential for leaks to develop between the sodium and CO 2 coolant channels in the heat exchanger cannot be ruled out, and this would lead to discharge of high pressure CO 2 into the secondary coolant circuit. Due to the robustness of the PCHE design, catastrophic failure leading to CO 2 jet blowdown into the secondary sodium loop is not deemed likely. Rather, small cracks (or micro-leaks) may develop in which CO 2 will bleed into the secondary system at a relatively low rate and chemically react with the sodium. The goal of the sodium-CO 2 interaction tests is to gain a fundamental understanding of sodium-CO 2 interactions under prototypical conditions of compact diffusion-bonded heat exchanger failure, a fundamental understanding of self-plugging if it occurs, and the development of one-dimensional phenomenological models for the interactions between high-pressure CO 2 issuing into liquid sodium from a micro-leak across a stainless steel pressure boundary. These models will be validated using experiment data. Therefore, an experiment program at Argonne was initiated in Fiscal Year 2010 to investigate the reaction behavior between sodium and CO 2 under micro-leak conditions. Several reports have described the facility scaling rationale and design. Assembly of the SNAKE (S-CO 2 , Na Kinetics Experiment) began in Fiscal Year 2011 and was completed in July 2012. The sodium inventory in this facility consists of approximately 44 lbs (20 kg; ~21 L/5.5 gal).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Prospects of direct search for dark photon and dark Higgs in SeaQuest/E1067 experiment at the Fermilab main injector

In this study, we present the current status and prospects of the dark sector physics search program of the SeaQuest/E1067 fixed target dimuon experiment at Fermilab Main Injector. There has been tremendous excitement and progress in searching for new physics in the dark sector in recent years. Dark sector refers to a collection of currently unknown particles that do not directly couple with the Standard Model (SM) strong and electroweak (EW) interactions but assumed to carry gravitational force, thus could be candidates of the missing Dark Matter (DM). Such particles may interact with the SM particles through “portal” interactions. Two of the simple possibilities are being investigated in our initial search: (1) dark photon and (2) dark Higgs. They could be within immediate reach of current or near future experimental search. We show there is a unique opportunity today at Fermilab to directly search for these particles in a highly motivated but uncharted parameter space in high-energy proton–nucleus collisions in the beam-dump mode using the 120 GeV proton beam from the Main Injector. Our current search window covers the mass range 0.2–10 GeV/c 2 , and in the near future, by adding an electromagnetic calorimeter (EMCal) to the spectrometer, we can further explore the lower mass region down to about ~1 MeV/c 2 through the di-electron channel. If dark photons (and/or dark Higgs) were observed, they would revolutionize our understanding of the fundamental structures and interactions of our universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Demonstration of full-scale spatiotemporal diagnostics of solid-density plasmas driven by an ultra-short relativistic laser pulse using an X-ray free-electron laser

Understanding the complex plasma dynamics in ultra-intense relativistic laser–solid interactions is of fundamental importance for applications of laser–plasma-based particle accelerators, the creation of high-energy-density matter, understanding planetary science, and laser-driven fusion energy. However, experimental efforts in this regime have been limited by the lack of accessibility of over-critical densities and the poor spatiotemporal resolution of conventional diagnostics. Over the last decade, the advent of femtosecond brilliant hard X-ray free-electron lasers (XFELs) has opened new horizons to overcome these limitations. Here, for the first time, we present full-scale spatiotemporal measurements of solid-density plasma dynamics, including preplasma generation with tens of nanometer scale length driven by the leading edge of a relativistic laser pulse, ultrafast heating and ionization at the main pulse arrival, the laser-driven blast wave, and transient surface return current-induced compression dynamics up to hundreds of picoseconds after interaction. These observations are enabled by utilizing a novel combination of advanced X-ray diagnostics including small-angle X-ray scattering, resonant X-ray emission spectroscopy, and propagation-based X-ray phase-contrast imaging simultaneously at the European XFEL-HED beamline station.

Huang, Lingen [Helmholtz-Zentrum Dresden-Rossendor↗
DOE OSTI2018

Probing the Wave Nature of Light-Matter Interaction

Here, the wave-particle duality of light is a controversial topic in modern physics. In this context, this work highlights the ability of the wave-nature of light on its own to account for the conservation of energy in light-matter interaction. Two simple fundamental properties of light as wave are involved: its period and its power P. The power P depends only on the amplitude of the wave’s electric and magnetic fields (Poynting’s vector), and can easily be measured with a power sensor for visible and infrared lasers. The advantage of such a wave-based approach is that it unveils unexpected effects of light’s power P capable of explaining numerous results published in current scientific literature, of correlating phenomena otherwise considered as disjointed, and of making predictions on ways to employ the electromagnetic (EM) waves which so far are unexplored. In this framework, this work focuses on determining the magnitude of the time interval that, coupled with light’s power P, establishes the energy conserved in the exchange of energy between light and matter. To reach this goal, capacitors were excited with visible and IR lasers at variable average power P. As the result of combining experimental measurements and simulations based on the law of conservation of energy, it was found that the product of the period of the light by its power P fixes the magnitude of the energy conserved in light’s interaction with the capacitors. This finding highlights that the energy exchanged is defined in the time interval equal to the period of the light’s wave. The validity of the finding is shown to hold in light’s interaction with matter in general, e.g. in the photoelectric effect with x-rays, in the transfer of electrons between energy levels in semiconductingfield effect transistors, in the activation of photosynthetic reactions, and in the generation of action potentials in retinal ganglion cells to enable vision in vertebrates. Finally, the validity of the finding is investigated in the low frequency spectrum of the EM waves by exploring possible consequences in microwave technology, and in harvesting through capacitors the radio waves dispersed in the environment after being used in telecommunications as a source of usable electricity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Detailed study of quark-hadron duality in spin structure functions of the proton and neutron

Background: The response of hadrons, the bound states of the strong force (QCD), to external probes can be described in two different, complementary frameworks: as direct interactions with their fundamental constituents, quarks and gluons, or alternatively as elastic or inelastic coherent scattering that leaves the hadrons in their ground state or in one of their excited (resonance) states. The former picture emerges most clearly in hard processes with high momentum transfer, where the hadron response can be described by the perturbative expansion of QCD, while at lower energy and momentum transfers, the resonant excitations of the hadrons dominate the cross section. The overlap region between these two pictures, where both yield similar predictions, is referred to as quark-hadron duality and has been extensively studied in reactions involving unpolarized hadrons. Some limited information on this phenomenon also exists for polarized protons, deuterons, and 3 He nuclei, but not yet for neutrons. Purpose: In this paper, we present comprehensive and detailed results on the correspondence between the extrapolated deep inelastic structure function g 1 of both the proton and the neutron with the same quantity measured in the nucleon resonance region. Thanks to the fine binning and high precision of our data, and using a well-controlled perturbative QCD (pQCD) fit for the partonic prediction, we can make quantitative statements about the kinematic range of applicability of both local duality and global duality. Method: We use the most updated QCD global analysis results at high x from the Jefferson Lab Angular Momentum Collaboration to extrapolate the spin structure function g 1 into the nucleon resonance region and then integrate over various intervals in the scaling variable x. We compare the results with the large data set collected in the quark-hadron transition region by the CLAS Collaboration, including, for the first time, deconvoluted neutron data, integrated over the same intervals. We present this comparison as a function of the momentum transfer Q 2 . Results: We find that, depending on the integration interval and the minimum momentum transfer chosen, a clear transition to quark-hadron duality can be observed in both nucleon species. Furthermore, we show, for the first time, the approach to scaling behavior for g 1 measured in the resonance region at sufficiently high momentum transfer. Conclusions: Here, our results can be used to quantify the deviations from the applicability of pQCD for data taken at moderate energies and can help with extraction of quark distribution functions from such data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Advanced Ab Initio Methods for Nuclear Structure (Final Report)

Over the past decade, there has been enormous progress in the description of nuclear structure from first principles, using interactions from Chiral Effective Field Theory that are rooted in Quantum Chromodynamics, the fundamental theory of strong interactions, and many-body methods that solve the Schrödinger equation with systematically improvable approximations. Amongst those are the family of In-Medium Similarity Renormalization Group (IMSRG) framework developed by the PI and his co-workers. While these methods scale polynomially in the size N of the single-particle basis, computational efforts still grows dramatically as we increase the degrees of freedom for the nucleons by relaxing symmetries or introducing continuum couplings (see below), or as we push to improved truncations to provide precise inputs for experimental efforts, in particular in fundamental symmetry searches. In order to address this growing computational cost, one focus area of this award was the exploration of compression and factorization methods. The key to success or failure is the presence of low-rank structures within the matrix elements of NN and 3N interactions or the IMSRG evolution operator, and a means to reformulate the method that will let us exploit them.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Chiral Recognition: A Spin-Driven Process in Chiral Oligothiophene. A Chiral-Induced Spin Selectivity (CISS) Effect Manifestation

In this paper it is experimentally demonstrated that the electron-spin/molecular-handedness interaction plays a fundamental role in the chiral recognition process. This conclusion is inferred comparing current versus potential (I-V) curves recorded using chiral electrode surfaces, which are obtained via chemisorption of an enantiopure thiophene derivative: 3,3'-bibenzothiophene core functionalized with 2,2'-bithiophene wings (BT 2 T 4 ). The chiral recognition capability of these chiral-electrodes is probed via cyclic voltammetry measurements, where, Ag nanoparticles (AgNPs) capped with enantiopure (BT 2 T 4 ) (BT 2 T 4 )@AgNP) are used as the chiral redox probe. Then, the interface handedness is explored by recording spin-polarized (I-V) curves in spin-dependent electrochemistry (SDE) and magnetic-conductive atomic force microscopy (mc-AFM) experiments. The quality of the interfaces is thoroughly cross-checked using X-ray photoemission spectroscopy, Raman, electrodesorption measurements, which further substantiate the metal(electrode)-sulfur(thiophene) central role in the chemisorption process. Spin-polarization values of about 15% and 30% are obtained in the case of SDE and mc-AFM experiments, respectively.

36 MATERIALS SCIENCE↗