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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Canonical Transformation of Potential Model Hamiltonian Mechanics to Geometrical Form I

Using the methods of symplectic geometry, we establish the existence of a canonical transformation from potential model Hamiltonians of standard form in a Euclidean space to an equivalent geometrical form on a manifold, where the corresponding motions are along geodesic curves. The advantage of this representation is that it admits the computation of geodesic deviation as a test for local stability, shown in recent previous studies to be a very effective criterion for the stability of the orbits generated by the potential model Hamiltonian. We describe here an algorithm for finding the generating function for the canonical transformation and describe some of the properties of this mapping under local diffeomorphisms. We give a convergence proof for this algorithm for the one-dimensional case, and provide a precise geometric formulation of geodesic deviation which relates the stability of the motion in the geometric form to that of the Hamiltonian standard form. We apply our methods to a simple one-dimensional harmonic oscillator and conclude with a discussion of the relation of bounded domains in the two representations for which Morse theory would be applicable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A Pro‐Angiogenic Immunoprotective Membrane for Cell Therapies

Abstract Immunoisolation strategies that rely on porous membranes play an important role in cell transplantation therapies to protect cells from the host's immune system. These membranes must possess immunoprotective properties while facilitating the transport of nutrients and cell products to maintain the functional integrity of encapsulated cells. An easy and scalable process is described to fabricate a dual function porous polymeric membrane that shields cells against immune cell attack and promotes vascularization to address the nutritional and oxygen requirements of transplanted cells. The fabrication process results in a membrane cross‐section with a gradient of nanopores to micropores that support cell immunoisolation and interfacial vascularization requirements, respectively. The membranes demonstrate excellent cell compatibility and effectively prevent T cell transmigration without compromising glucose diffusion and oxygen permeability. In a murine subcutaneous implantation model, membranes are stable for 60 days and exhibit significantly reduced fibrous capsules, with enhanced vascularization near the membrane. These porous polymeric membranes can potentially be used as pro‐angiogenic immunoprotective membranes for cell transplantation applications where maximizing cell viability and function is of critical importance.

Engineering↗
DOE OSTI2020

Far-forward neutrinos at the Large Hadron Collider

We present a new calculation of the energy distribution of high-energy neutrinos from the decay of charm and bottom hadrons produced at the Large Hadron Collider (LHC). In the kinematical region of very forward rapidities, heavy-flavor production and decay is a source of tau neutrinos that leads to thousands of charged-current tau neutrino events in a 1 m long, 1 m radius lead neutrino detector at a distance of 480 m from the interaction region. In our computation, next-to-leading order QCD radiative corrections are accounted for in the production cross-sections. Non-perturbative intrinsic-kT effects are approximated by a simple phenomenological model introducing a Gaussian kT-smearing of the parton distribution functions, which might also mimic perturbative effects due to multiple initial-state soft-gluon emissions. The transition from partonic to hadronic states is described by phenomenological fragmentation functions. To study the effect of various input parameters, theoretical predictions for D± s production are compared with LHCb data on double-differential cross-sections in transverse momentum and rapidity. The uncertainties related to the choice of the input parameter values, ultimately affecting the predictions of the tau neutrino event distributions, are discussed. We consider a 3+1 neutrino mixing scenario to illustrate the potential for a neutrino experiment to constrain the 3+1 parameter space using tau neutrinos and antineutrinos. We find large theoretical uncertainties in the predictions of the neutrino fluxes in the far-forward region. Untangling the effects of tau neutrino oscillations into sterile neutrinos and distinguishing a 3+1 scenario from the standard scenario with three active neutrino flavours, will be challenging due to the large theoretical uncertainties from QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Far-forward neutrinos at the Large Hadron Collider

We present a new calculation of the energy distribution of high-energy neutrinos from the decay of charm and bottom hadrons produced at the Large Hadron Collider (LHC). In the kinematical region of very forward rapidities, heavy-flavor production and decay is a source of tau neutrinos that leads to thousands of charged-current tau neutrino events in a 1 m long, 1 m radius lead neutrino detector at a distance of 480 m from the interaction region. In our computation, next-to-leading order QCD radiative corrections are accounted for in the production cross-sections. Non-perturbative intrinsic-k T effects are approximated by a simple phenomenological model introducing a Gaussian k T -smearing of the parton distribution functions, which might also mimic perturbative effects due to multiple initial-state soft-gluon emissions. The transition from partonic to hadronic states is described by phenomenological fragmentation functions. To study the effect of various input parameters, theoretical predictions for $D^{±}_s$ production are compared with LHCb data on double-differential cross-sections in transverse momentum and rapidity. The uncertainties related to the choice of the input parameter values, ultimately affecting the predictions of the tau neutrino event distributions, are discussed. We consider a 3+1 neutrino mixing scenario to illustrate the potential for a neutrino experiment to constrain the 3+1 parameter space using tau neutrinos and antineutrinos. We find large theoretical uncertainties in the predictions of the neutrino fluxes in the far-forward region. Untangling the effects of tau neutrino oscillations into sterile neutrinos and distinguishing a 3+1 scenario from the standard scenario with three active neutrino flavours, will be challenging due to the large theoretical uncertainties from QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

In this work, we describe a machine learning approach to rapidly tune density functional tight binding models for the description of detonation chemistry in organic molecular materials. Resulting models enable simulations on the several 10s of ps scales characteristic to these processes, with “quantum-accuracy.” We use this approach to investigate early shock chemistry in 3,4-bis(3-nitrofurazan-4-yl)furoxan, a hydrogen-free energetic material known to form onion-like nanocarbon particulates following detonation. We find that the ensuing chemistry is significantly characterized by the formation of large C x N y O z species, which are likely precursors to the experimentally observed carbon condensates. Beyond utility as a means of investigating detonation chemistry, the present approach can be used to generate quantum-based reference data for the development of full machine-learned interatomic potentials capable of simulation on even greater time and length scales, i.e., for applications where characteristic time scales exceed the reach of methods including Kohn–Sham density functional theory, which are commonly used for reference data generation.

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

Moments of parton distribution functions of any order from lattice QCD

We describe a procedure to determine moments of parton distribution functions of any order in lattice quantum chromodynamics (QCD). The procedure is based on the gradient flow for fermion and gauge fields. The flowed matrix elements of twist-2 operators renormalize multiplicatively, and the matching with the physical matrix elements can be obtained using continuum symmetries and the irreducible representations of Euclidean 4-dimensional rotations. We calculate the matching coefficients at one-loop in perturbation theory for moments of any order in the flavor nonsinglet case. We also give specific examples of operators that could be used in lattice QCD computations. It turns out that it is possible to choose operators with identical Lorentz indices and still have a multiplicative matching. One can thus use twist-2 operators exclusively with temporal indices, thus substantially improving the signal-to-noise ratio in the computation of the hadronic matrix elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

A Scalable Test-Bed for Direct Current Current Transformer Automated Functional Testing and Characterization

This article describes a scalable test-bed for automation of measurements of the direct current current transformers (DCCT). Automation of measurement involves functional measurements, fault event based measurements and data validation. The test-bed is designed to measure up to 20 DCCTs at a time with software based measurement repetition checks and validation of the measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Biocatalytic Membranes for Carbon Capture and Utilization

Innovative carbon capture technologies that capture CO 2 from large point sources and directly from air are urgently needed to combat the climate crisis. Likewise, corresponding technologies are needed to convert this captured CO 2 into valuable chemical feedstocks and products that replace current fossil-based materials to close the loop in creating viable pathways for a renewable economy. Biocatalytic membranes that combine high reaction rates and enzyme selectivity with modularity, scalability, and membrane compactness show promise for both CO 2 capture and utilization. This review presents a systematic examination of technologies under development for CO 2 capture and utilization that employ both enzymes and membranes. CO 2 capture membranes are categorized by their mode of action as CO 2 separation membranes, including mixed matrix membranes (MMM) and liquid membranes (LM), or as CO 2 gas–liquid membrane contactors (GLMC). Because they selectively catalyze molecular reactions involving CO 2 , the two main classes of enzymes used for enhancing membrane function are carbonic anhydrase (CA) and formate dehydrogenase (FDH). Small organic molecules designed to mimic CA enzyme active sites are also being developed. CO 2 conversion membranes are described according to membrane functionality, the location of enzymes relative to the membrane, which includes different immobilization strategies, and regeneration methods for cofactors. Parameters crucial for the performance of these hybrid systems are discussed with tabulated examples. Progress and challenges are discussed, and perspectives on future research directions are provided.

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

Amidoxime-functionalized materials and their use in extracting metal ions from liquid solutions

A method of producing a functionalized material that extracts metal ions from solution, the method comprising: (i) providing a precursor material having nitrile groups appended to its surface; and (ii) reacting said nitrile groups with hydroxylamine or a derivative thereof in the presence of a polar aprotic solvent at a temperature of 60-80° C. for at least 1 hour, to convert at least a portion of said nitrile groups to amidoxime and imide dioxime groups, followed by reaction with a base capable of hydrolyzing any remaining nitrile groups to carboxylic acid groups; wherein said functionalized material has a higher uranium absorption capacity than a functionalized material produced under same conditions except that the nitrile groups are reacted with hydroxylamine in only a protic solvent. The invention is also directed to functionalized materials produced by the above-described method, and methods for using the functionalized material for extracting metal ions from metal-containing solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Amidoxime-functionalized materials and their use in extracting metal ions from liquid solutions

A method of producing a functionalized material that extracts metal ions from solution, the method comprising: (i) providing a precursor material having nitrile groups appended to its surface; and (ii) reacting said nitrile groups with hydroxylamine or a derivative thereof in the presence of a polar aprotic solvent at a temperature of 60-80° C. for at least 1 hour, to convert at least a portion of said nitrile groups to amidoxime and imide dioxime groups, followed by reaction with a base capable of hydrolyzing any remaining nitrile groups to carboxylic acid groups; wherein said functionalized material has a higher uranium absorption capacity than a functionalized material produced under same conditions except that the nitrile groups are reacted with hydroxylamine in only a protic solvent. The invention is also directed to functionalized materials produced by the above-described method, and methods for using the functionalized material for extracting metal ions from metal-containing solutions.

Janke, Christopher J.↗
DOE OSTI2020

A novel framework for elastoplastic behaviour of anisotropic solids

A general framework for developing nonlinear hyperelastic/plastic constitutive laws for anisotropic solids experiencing large strains and strain rates has been developed. The proposed framework does not rely on the “a priori” known strain energy function, but instead introduces a physical decomposition of the material element into seven physically independent stress bearing mechanisms, each of which has a constitutive law in terms of internal moments described by a scalar function of a single variable. Furthermore, the model has been encoded into a combined finite-discrete element method and tested against static geomechanical test data. The numerical validation experiments show the model can reproduce plastic anisotropic behavior in both biaxial and uniaxial loading of a geomaterial.

58 GEOSCIENCES↗
DOE OSTI2019

Report for 2.2.1 Task 4: Software-Based Tools to Support Human-System Evaluation Studies

INL contracted IFE to develop custom software functionality to support INL’s control room simulator data collections. The tool described in this report provides functionality for authoring, managing and executing so-called micro task data collections (Hildebrandt and Eitrheim, 2015), where operators receive a long list of operational tasks, and the speed and accuracy of their response is measured. The tool consists of an editor, player and observer module. This report contains methodological background and a user guide.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Dehydrogenated Polyethylene from Discarded Plastics as a Synthon for Functional Polyolefins

Many valuable specialty chemicals and drug candidates rely on synthesizing reactive intermediates to generate the final product(s). An approach that leverages C-H activation chemistry to achieve chemically active reactive handles for polymer diversification is desirable. Further, this report describes the synthesis and functionalization of dehydrogenated high-density polyethylene (HDPE) from discarded post-consumer plastic via acceptorless Ir-pincer-catalyzed non-oxidative dehydrogenation followed by acid-catalyzed hydroamination and hydroalkoxylation. The final products show significant material property changes with tunability and scalability through variation of the olefin content. This method highlights the potential value of dehydrogenated intermediates as platforms to enable carbon circularity and polyolefin end-of-life management strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Shape functions and singly differential cross sections of bremsstrahlung at electron energies from 10 eV to 3 MeV for Z = 1–100

This work describes a library of shape functions and singly differential cross sections of bremsstrahlung due to interaction of the electrons with energies from 10 eV to 3 MeV with neutral atoms. The calculations have been performed using an updated version of the set of codes BREMS, which was described in a previous publication. The calculation method is based on the relativistic partial-wave formulation describing interaction of the incident electron with a central potential of the neutral target atom. The interaction potential is obtained from the Kohn–Sham density functional theory. The Dirac equation for the continuum wave function is solved by the power-series method. The mentioned library uses a comparatively dense grid of the incident electron energy (ten points per decade), and it covers all chemical elements with atomic numbers from 1 to 100. The agreement of the present data with the previously-published tabulations is satisfactory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches

X-Ray and related spectroscopies are powerful probes of atomic, vibrational, and electronic structure. In order to unlock the full potential of such experimental techniques, accurate and efficient theoretical and computational approaches are essential. Here we review the status of a variety of first-principles and nearly first principles techniques for X-ray spectroscopies such as X-ray absorption, X-ray emission, and X-ray photoemission, with a focus on Green's function based methods. In particular, we describe the current state of multiple scattering Green's function techniques available in the FEFF10 code and cumulant Green's function techniques for including the effects of many-body electronic excitations. Furthermore, illustrative examples are shown for a variety of materials and compared with other theoretical and experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

CasPEDIA Database: a functional classification system for class 2 CRISPR-Cas enzymes

Abstract CRISPR-Cas enzymes enable RNA-guided bacterial immunity and are widely used for biotechnological applications including genome editing. In particular, the Class 2 CRISPR-associated enzymes (Cas9, Cas12 and Cas13 families), have been deployed for numerous research, clinical and agricultural applications. However, the immense genetic and biochemical diversity of these proteins in the public domain poses a barrier for researchers seeking to leverage their activities. We present CasPEDIA (http://caspedia.org), the Cas Protein Effector Database of Information and Assessment, a curated encyclopedia that integrates enzymatic classification for hundreds of different Cas enzymes across 27 phylogenetic groups spanning the Cas9, Cas12 and Cas13 families, as well as evolutionarily related IscB and TnpB proteins. All enzymes in CasPEDIA were annotated with a standard workflow based on their primary nuclease activity, target requirements and guide-RNA design constraints. Our functional classification scheme, CasID, is described alongside current phylogenetic classification, allowing users to search related orthologs by enzymatic function and sequence similarity. CasPEDIA is a comprehensive data portal that summarizes and contextualizes enzymatic properties of widely used Cas enzymes, equipping users with valuable resources to foster biotechnological development. CasPEDIA complements phylogenetic Cas nomenclature and enables researchers to leverage the multi-faceted nucleic-acid targeting rules of diverse Class 2 Cas enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Two-pion femtoscopic correlations in Be+Be collisions at $\sqrt{s_{\text {NN}}} = 16.84$ GeV measured by the NA61/SHINE at CERN

This paper reports measurements of two-pion femtoscopic correlations in Be+Be collisions at a beam momentum of 150$A\,\hbox {GeV}\!/\!c$ (energy available in the center-of-mass system for nucleon pair $\sqrt{s_{\text {NN}}} = 16.84$ GeV) by the NA61/SHINE experiment at the CERN SPS accelerator. The obtained momentum space correlation functions can be well described by a Lévy distributed source model. The transverse mass dependence of the Lévy source parameters is presented, and their possible theoretical interpretations are discussed. The results show that the Lévy exponent $\alpha $ is approximately constant as a function of $m_{\text {T}}$ , and far from both the Gaussian case of $\alpha = 2$ or the conjectured value at the critical endpoint, $\alpha = 0.5$. The radius scale parameter R shows a slight decrease in $m_{\text {T}}$ , which can be explained as a signature of transverse flow. Finally, an approximately constant trend of the intercept parameter $\lambda $ as a function of $m_{\text {T}}$ was observed, similar to previous NA44 S + Pb results (obtained with a Gaussian approximation, but unlike RHIC results).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗