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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spin-orbit-proximitized ferromagnetic metal by monolayer transition metal dichalcogenide: Atlas of spectral functions, spin textures, and spin-orbit torques in Co/MoSe 2 , Co/WSe 2 and Co/TaSe 2 heterostructures

In this work, the heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are the principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics. The key quantity in theoretical description of these effects is nonequilibrium spin density, which can appear on any monolayer of the heterostructure through which the current is flowing as long as the monolayer bands are affected by the native or proximity induced SO coupling. Here we demonstrate how hybridization of wave functions of Co layer and a monolayer of transition metal dichalcogenides (TMDs)—such as semiconducting MoSe 2 and WSe 2 or metallic TaSe 2 —can lead to dramatic transmutation of electronic and spin structure of Co within some distance away from its interface with TMD, when compared to the bulk of Co or its surface in contact with a vacuum. This is due to proximity induced SO splitting of Co bands encoded in the spectral functions and spin textures on its monolayers, which we obtain using noncollinear density functional theory (ncDFT) combined with equilibrium Green function (GF) calculations. In fact, SO splitting is present due to structural inversion asymmetry of the bilayer—i.e., just the presence of the interface—even if SO coupling within TMD monolayer is artificially switched off in ncDFT calculations. However, switching it on makes the effects associated with proximity SO coupling within Co layer about five times larger. Injecting spin-unpolarized charge current through SO-proximitized monolayers of Co generates nonequilibrium spin density over them, so that its cross product with the magnetization of Co determines SO torque. The SO torque computed via first-principles quantum transport methodology, which combines ncDFT with nonequilibrium GF calculations, can be used as the screening parameter to identify optimal combination of materials and their interfaces for applications in spintronics. In particular, we identify heterostructure two-monolayer-Co/monolayer-WSe 2 as the most optimal one, at least in the clean limit.

2-dimensional systems↗
NASA NTRS2023

A Theoretical and Computational Revisit of Conversions Between Whitham’s F-Function and Equivalent Area

This paper proves mathematically that the integral transforms between Whitham’s F-function and equivalent area are the inverse transforms of each other if and only if the slope of the equivalent area at the origin is zero. This mathematical fact contradicts the accepted unconditional inverse relation between Whitham’s F-function and equivalent area in the sonic boom research literature. Piecewise linear approximations of an F-function and of the second derivative of an equivalent area are used to derive numerical formulas for conversions between Whitham’s F-function and equivalent area. Numerical results are included to show convergence of the numerical conversions as the maximum length of the segments for piecewise linear approximations goes to zero. These numerical conversions are approximately the inverse transforms of each other when the second derivative of an equivalent area is continuous and the slope of the equivalent area at the origin is zero.

Whitham's F-function↗
DOE OSTI2021

Programmable Site‐Specific Functionalization of DNA Origami with Polynucleotide Brushes

Abstract Combining surface‐initiated, TdT (terminal deoxynucleotidyl transferase) catalyzed enzymatic polymerization (SI‐TcEP) with precisely engineered DNA origami nanostructures (DONs) presents an innovative pathway for the generation of stable, polynucleotide brush‐functionalized DNA nanostructures. We demonstrate that SI‐TcEP can site‐specifically pattern DONs with brushes containing both natural and non‐natural nucleotides. The brush functionalization can be precisely controlled in terms of the location of initiation sites on the origami core and the brush height and composition. Coarse‐grained simulations predict the conformation of the brush‐functionalized DONs that agree well with the experimentally observed morphologies. We find that polynucleotide brush‐functionalization increases the nuclease resistance of DONs significantly, and that this stability can be spatially programmed through the site‐specific growth of polynucleotide brushes. The ability to site‐specifically decorate DONs with brushes of natural and non‐natural nucleotides provides access to a large range of functionalized DON architectures that would allow for further supramolecular assembly, and for potential applications in smart nanoscale delivery systems.

Yang, Yunqi↗
DOE OSTI2021

Programmable Site-Specific Functionalization of DNA Origami with Polynucleotide Brushes

Combining surface-initiated, TdT (terminal deoxynucleotidyl transferase) catalyzed enzymatic polymerization (SI-TcEP) with precisely engineered DNA origami nanostructures (DONs) presents an innovative pathway for the generation of stable, polynucleotide brush-functionalized DNA nanostructures. Here we demonstrate that SI-TcEP can site-specifically pattern DONs with brushes containing both natural and non-natural nucleotides. The brush functionalization can be precisely controlled in terms of the location of initiation sites on the origami core and the brush height and composition. Coarse-grained simulations predict the conformation of the brush-functionalized DONs that agree well with the experimentally observed morphologies. We find that polynucleotide brush-functionalization increases the nuclease resistance of DONs significantly, and that this stability can be spatially programmed through the site-specific growth of polynucleotide brushes. The ability to site-specifically decorate DONs with brushes of natural and non-natural nucleotides provides access to a large range of functionalized DON architectures that would allow for further supramolecular assembly, and for potential applications in smart nanoscale delivery systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Inverted c-functions in thermal states

We first compute the effect of a chiral anomaly, charge, and a magnetic field on the entanglement entropy in $\mathcal{N}$ = 4 Super-Yang-Mills theory at strong coupling via holography. Depending on the width of the entanglement strip the entanglement entropy probes energy scales from the ultraviolet to the infrared energy regime of this quantum field theory (QFT) prepared in a given state. From the entanglement entropy, we compute holographic c-functions and demonstrate an inverted c-theorem for them. That is, these c-functions in generic thermal states monotonically increase towards the infrared (IR) energy regime. This is in contrast to the c-functions in vacuum states which decrease along the renormalization group flow towards the IR regime of a renormalizable QFT. Furthermore, in thermal states and in the IR limit, the c-functions behave thermally, growing proportionally to the value of the thermal entropy. The chiral anomaly affects the c-functions more in the IR regime, and its effect is peaked at an intermediate value of the magnetic field at a fixed chemical potential and temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Polarized fragmenting jet functions in inclusive and exclusive jet production

Abstract In this work, we present a complete theoretical framework for analyzing the distribution of polarized hadrons within jets, with and without measuring the transverse momentum relative to the standard jet axis. Using soft-collinear effective theory (SCET), we derive the factorization and provide the theoretical calculation of both semi-inclusive and exclusive fragmenting jet functions (FJFs) under longitudinal and transverse polarization. With the polarized FJFs, one gains access to a variety of new observables that can be used for extracting both collinear and transverse momentum dependent parton distribution functions (PDFs) and fragmentation functions (FFs). As examples, we provide numerical results for the spin asymmetry$$ {A}_{TU,T}^{\cos \left({\phi}_S-{\hat{\phi}}_{S_h}\right)} $$ A TU , T cos ϕ S − ϕ ̂ S h from polarized semi-inclusive hadron-in-jet production in polarizedppcollisions at RHIC kinematics, where a transversely polarized quark would lead to the transverse spin of the final-state hadron inside the jet and is thus sensitive to the transversity fragmentation functions. Similarly, another spin asymmetry,$$ {A}_{TU,L}^{\cos \left({\phi}_q-{\phi}_S\right)} $$ A TU , L cos ϕ q − ϕ S from polarized exclusive hadron-in-jet production in polarizedepcollisions at EIC kinematics would allow us to access the helicity fragmentation functions. These observables demonstrate promising potential in investigating transverse momentum dependent PDFs and FFs and are worthwhile for further measurements.

Physics↗
DOE OSTI2021

On ambiguities and divergences in perturbative renormalization group functions

There is an ambiguity in choosing field-strength renormalization factors in the $ \overline{\mathrm{MS}} $ scheme starting from the 3-loop order in perturbation theory. More concerning, trivially choosing Hermitian factors has been shown to produce divergent renormalization group functions, which are commonly understood to be finite quantities. We demonstrate that the divergences of the RG functions are such that they vanish in the RG equation due to the Ward identity associated with the flavor symmetry. It turns out that any such divergences can be removed using the renormalization ambiguity and that the use of the flavor-improved β-function is preferred. We show how our observations resolve the issue of divergences appearing in previous calculations of the 3-loop SM Yukawa β-functions and provide the first calculation of the flavor-improved 3-loop SM β-functions in the gaugeless limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Transverse momentum dependent shape function for $J/ψ$ production in SIDIS

It has been shown previously that the transverse momentum dependent (TMD) factorization of heavy quarkonium production requires a TMD shape function. Its perturbative tail can be extracted by matching the cross sections valid at low and high transverse momenta. In this article we compare the order-$α$ s TMD expressions with the order-${α}_{s}^{2}$ collinear ones for $J/ψ$ production in semi-inclusive deep inelastic scattering (SIDIS), employing nonrelativistic QCD in both cases. In contrast to previous studies, we find that the small transverse momentum limit of the collinear expressions contains discontinuities. We demonstrate how to properly deal with them and include their finite contributions to the TMD shape functions. Moreover, we show that soft gluon emission from the low transverse momentum Born diagrams provide the same leading order TMD shape functions as required for the matching. Their revised perturbative tails have a less divergent behavior as compared to the TMD fragmentation functions of light hadrons. Finally, we investigate the universality of TMD shape functions in heavy quarkonium production, identify the need for process dependent factorization and discuss the phenomenological implications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

$c$-functions in flows across dimensions

We explore the notion of c-functions in renormalization group flows between theories in different spacetime dimensions. We discuss functions connecting central charges of the UV and IR fixed point theories on the one hand, and functions which are monotonic along the flow on the other. First, using the geometric properties of the holographic dual RG flows across dimensions and the constraints from the null energy condition, we construct a monotonic holographic c-function and thereby establish a holographic c-theorem across dimensions. Second, we use entanglement entropies for two different types of entangling regions in a field theory along the RG flow across dimensions to construct candidate c-functions which satisfy one of the two criteria but not both. In due process we also discuss an interesting connection between corner contributions to the entanglement entropy and the topology of the compact internal space. As concrete examples for both approaches, we holographically study twisted compactifications of 4d N =4 SYM and compactifications of 6d N = (2, 0) theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Plant-specific microbial diversity facilitates functional redundancy at the soil-root interface

Abstract Aims Plant-specific microbial diversity reflecting host-microbe coevolution was frequently shown at the structural level but less on the functional scale. We studied the microbiome of three compartments at the soil root interface (root endosphere, rhizosphere, bulk soil) of medicinal plants cultivated under organic management in Egypt. The study aimed to examine the impact of the rhizosphere on microbial community composition and diversity in desert agricultural soil, as well as to identify specific functions associated with the rhizosphere. Methods The microbiome community structure, diversity, and microbial functioning were evaluated through the utilization of 16S rRNA gene amplicon and shotgun metagenome sequencing. Results We found the typical rhizosphere effect and plant-species-specific enrichment of bacterial diversity. The annual plants Calendula officinalis and Matricaria chamomilla ( Asteraceae ) were more similar than the perennial Solanum distichum ( Solanaceae ). Altogether, plant species explained 50.5% of the variation in bacterial community structures in the rhizosphere. Our results indicate a stronger effect of the plant species in terms of modulating bacterial community structures in the rhizosphere than in root endosphere samples. The plant-driven rhizosphere effect could be linked to redundant plant beneficial functions in the microbiome, while enrichment of specific genes related to amino acid ion transport and metabolism, carbohydrate transport and metabolism, defense mechanisms, and secondary metabolites biosynthesis were more specific. Conclusions The study explores the microbiome continuum at the soil-root interface of medicinal plant species, revealing significant bacterial community structure shifts and plant specificity. The study provides insights into the essential microbiome components contributing to rhizosphere functionality.

Wicaksono, Wisnu Adi (ORCID:0000000215561981)↗
DOE OSTI2025

Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals

Here, we introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps, band structures, and optical spectra for bulk and 2D semiconductors and insulators. Our workflow automatically and efficiently determines the WOT-SRSH functional parameters for a given crystal structure and composition, approximately enforcing the correct screened long-range Coulomb interaction and an ionization potential ansatz. In contrast to previous manual tuning approaches, our tuning procedure relies on a new search algorithm that only requires a few hybrid functional calculations with minimal user input. We demonstrate our workflow on 23 previously studied semiconductors and insulators, reporting the same high level of accuracy. By automating the tuning process and improving its computational efficiency, the approach outlined here enables applications of the WOT-SRSH functional to compute spectroscopic and optoelectronic properties for a wide range of materials.

Gant, Stephen E. [University of California, Berkel↗
DOE OSTI2020

Probability Density Function Control for Stochastic Nonlinear Systems using Monte Carlo Simulation

This paper presents a fast implementation framework of output probability density function (PDF) control for a class of stochastic nonlinear systems which are subjected to non-Gaussian noises. The statistical properties of the system outputs can be adjusted by shaping the dynamic output probability density function to track the reference stochastic distribution. However, the dynamic probability density function evolution is very difficult to obtain analytically even if the system model and the stochastic distributions of the noises are known. Motivated by Monte Carlo simulation, the dynamic probability density function can be estimated by sampling data which forms the contribution of this paper. In particular, the sampling points are generated following the stochastic distribution of the noise for each instant. These points go through the system would generate the histogram for system outputs, then the dynamic model can be established based on the dynamic histogram which reflects the randomness and the nonlinear dynamics of the investigated system. Based on the established model, the output probability density function tracking can be achieved and the simulation results and discussions show the effectiveness and benefits of the presented framework.

Zhang, Qichun↗
DOE OSTI2024

Functional diversification within the heme-binding split-barrel family

Due to neofunctionalization, a single fold can be identified in multiple proteins that have distinct molecular functions. Depending on the time that has passed since gene duplication and the number of mutations, the sequence similarity between functionally divergent proteins can be relatively high, eroding the value of sequence similarity as the sole tool for accurately annotating the function of uncharacterized homologs. Here, we combine bioinformatic approaches with targeted experimentation to reveal a large multifunctional family of putative enzymatic and nonenzymatic proteins involved in heme metabolism. This family (homolog of HugZ (HOZ)) is embedded in the “FMN-binding split barrel” superfamily and contains separate groups of proteins from prokaryotes, plants, and algae, which bind heme and either catalyze its degradation or function as nonenzymatic heme sensors. In prokaryotes these proteins are often involved in iron assimilation, whereas several plant and algal homologs are predicted to degrade heme in the plastid or regulate heme biosynthesis. In the plant Arabidopsis thaliana, which contains two HOZ subfamilies that can degrade heme in vitro (HOZ1 and HOZ2), disruption of AtHOZ1 (AT3G03890) or AtHOZ2A (AT1G51560) causes developmental delays, pointing to important biological roles in the plastid. In the tree Populus trichocarpa, a recent duplication event of a HOZ1 ancestor has resulted in localization of a paralog to the cytosol. Structural characterization of this cytosolic paralog and comparison to published homologous structures suggests conservation of heme-binding sites. This study unifies our understanding of the sequence-structure-function relationships within this multilineage family of heme-binding proteins and presents new molecular players in plant and bacterial heme metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Computing real time correlation functions on a hybrid classical/quantum computer

Quantum devices may overcome limitations of classical computers in studies of nuclear structure functions and parton Wigner distributions of protons and nuclei. In this talk, we discuss a worldline approach to compute nuclear structure functions in the high energy Regge limit of QCD using a hybrid quantum computer, by expressing the fermion determinant in the QCD path integral as a quantum mechanical path integral over 0 + 1-dimensional fermionic and bosonic world-lines in background gauge fields. Our simplest example of computing the well-known dipole model result for the structure function F 2 in the high energy Regge limit is feasible with NISQ era technology using few qubits and shallow circuits. We note this example can be scaled up in complexity and extended in scope to compute structure functions, scattering amplitudes and other real-time correlation functions in QCD, relevant for example to describe non-equilibrium transport of quarks and gluons in a Quark-Gluon-Plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Substrate stiffness modulates endothelial cell function via the YAP-Dll4-Notch1 pathway

Highlights: • Soft stiffness increases Dll4 expression in endothelial cells via YAP suppression. • Soft substrate-induced Dll4-Notch1 signaling is facilitated by VEGF stimulation. • Elevated Dll4-Notch1 signaling contributes to the regulation of VEGFRs expression. • Substrate stiffness modulates gene expression linked to endothelial cell function. Endothelial cells adapt their functions as a consequence of sensing extracellular substrate stiffness; these alterations allow them to maintain their vascular structure and function. Substrate stiffness-mediated yes-associated protein 1 (YAP) activation plays an important role in mechano-transduction and pro-angiogenic phenotype of endothelial cells, and Delta-like ligand 4 (Dll4)-Notch1 signaling is closely related to angiogenesis; however, the impact of substrate stiffness-mediated interrelation of these pathways on endothelial cell functions remains elusive. We confirmed that endothelial cells on softer substrates not only elongate cellular aspects but also attenuate YAP activation compared to cells on stiffer substrates. Endothelial cells on softer substrates also upregulate the vascular endothelial growth factor receptor 1 (VEGFR1) and VEGFR2 mRNA expression that is enhanced by VEGF stimulation. We determined that endothelial cells on softer substrates increased Dll4 expression, but not Notch1 expression, via YAP signaling. Moreover, endothelial cells on soft substrates induced not only VEGFRs upregulation but also suppression of pro-inflammatory interleukin-6 and plasminogen activator inhibitor-1 mRNA expression and the facilitation of anti-coagulant thrombomodulin and pro-coagulant tissue factor mRNA expression. Our results suggest that endothelial cells activate the YAP-Dll4-Notch signaling pathway in response to substrate stiffness and dictate cellular function.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

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

Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn–Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins in a vacuum. Aside from producing unphysical electron densities and total energies, the vanishing of the HOMO–LUMO gap associated with the unphysical charge delocalization leads to an unphysical low-energy spectrum and catastrophic failure of most popular solvers for the KS self-consistent field (SCF) problem. We apply a robust quasi-Newton SCF solver to obtain solutions for some of these difficult cases. The anatomy of the charge delocalization is revealed by the natural deformation orbitals obtained from the density matrix difference between the Hartree–Fock and KS solutions; the charge delocalization not only can occur between charged fragments (such as in zwitterionic polypeptides) but also involves neutral fragments. The vanishing-gap phenomenon and troublesome SCF convergence are both attributed to the unphysical KS Fock operator eigenspectra of molecular fragments (e.g., amino acids or their side chains). Analysis of amino acid pairs suggests that the unphysical charge delocalization can be partially ameliorated by the use of some range-separated hybrid functionals but not by semilocal or standard hybrid functionals. Last, we demonstrate that solutions without the unphysical charge delocalization can be located even for semilocal KS functionals highly prone to such defects, but such solutions have non-Aufbau character and are unstable with respect to mixing of the non-overlapping “frontier” orbitals. Caution should be exercised when unexpectedly small (or vanishing) HOMO–LUMO gaps and atypical SCF convergence patterns (e.g., oscillatory) are observed in KS DFT simulations in any context (bio or otherwise).

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

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

We provide a strategy to optimize density functional tight-binding (DFTB) parameterization for the calculation of the structures and properties of organic molecules consisting of hydrogen, carbon, nitrogen, and oxygen. We utilize an objective function based on similarity measurements and the Particle Swarm Optimization (PSO) method to find an optimal set of parameters. This objective function considers not only the common DFTB descriptors of binding energies and atomic forces but also incorporates relative energies of isomers into the fitting procedure for more chemistry-driven results. The quality in the description of the binding energies and atomic forces is measured based on the Ballester similarity index and relative energies through a similarity index induced by the Levenshtein edit distance to quantify the correct energetic order of isomers. Training and testing datasets were created to include all relevant chemical functional groups. Finally, the accuracy of this strategy is assessed, and its range of applicability is discussed by comparison against our previous parameterization. The improved performance of the new DFTB parameterization is validated with respect to the density functional theory large datasets QM-9 and ANI-1, where excellent agreement is found between the structures and properties available in these datasets, and the ones obtained with DFTB.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗