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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ultra stable resonant cavity for gas analysis systems

Systems and methods for detecting trace gases utilize a resonance optical cavity and a coherent light source coupled to the cavity through a cavity coupling mirror. The cavity is constructed of a material having the same or a similar coefficient of thermal expansion as the mirror elements defining the cavity. The main (bulk) cavity material may be the same as the main (bulk) material that forms the mirror elements, or it may be different. Such resonant cavity configurations provide improved accuracy and stability as compared to existing cavity configurations based upon similar principles.

42 ENGINEERING↗
DOE OSTI2021

Method for tuning thermal expansion properties in an additive manufacturing feedstock material

A feedstock material for use in an additive manufacturing apparatus is prepared from a first material and a metal organic framework (MOF). The MOF comprises a plurality of nodes and a plurality of linkers, the plurality of linkers coupled to the plurality of nodes, thereby forming a framework. The MOF has a lower coefficient of thermal expansion than a coefficient of thermal expansion for the first material. As a result, the feedstock material has a reduced coefficient of thermal expansion as compared to the first material alone and thus exhibits low thermal expansion as its temperature is increased. The coefficient of thermal expansion for the MOF may be modified by using a different plurality of nodes and/or a different plurality of linkers, as well as by incorporating guest molecules or atoms into the framework of the MOF.

Burtch, Nicholas C.↗
DOE OSTI2015

Study of EAST LH antennas coupling at ENEA-Frascati

The two Lower Hybrid (LH) launchers of the EAST tokamak have been analysed using some tools available at ENEA-Frascati research centre. The antennas, working at 2.45 and 4.6 GHz, have been assessed in terms of reflection coefficient and launched power spectrum for several plasma loads differing in the electron density profile. Fitting an experimental profile we derived a set of parameterised realistic density profiles to compute the coupling performances of different spectra, launched by considering different phasing between antenna modules. The sensitivity to the tilt of the magnetic field with respect to the equatorial plane as well as to an additional progressive phasing at the mouth due to the toroidal curvature has been studied too. The most suitable operational conditions for the minimization of reflected power and side lobes in the n{sub ||} spectra are identified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

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

Gamma Radiation-Induced Degradation of Acetohydroxamic Acid (AHA) in Aqueous Nitrate and Nitric Acid Solutions Evaluated by Multiscale Modelling

Acetohydroxamic acid (AHA) has been proposed for inclusion in advanced, single-cycle, used nuclear fuel reprocessing solvent systems for the reduction and complexation of plutonium and neptunium ions. For this application, a detailed description of the degradation of AHA in dilute aqueous nitric acid is required. To this end, we present a comprehensive, multiscale computer model for the coupled radiolytic and hydrolytic degradation of AHA in aqueous sodium nitrate and nitric acid solutions. Rate coefficients for the reactions of AHA and HA with the oxidizing nitrate radical were measured for the first time using pulsed electron radiolysis and used as inputs in the kinetic model. The computer model results are validated by comparison to experimental data from steady state gamma irradiations, for which the agreement is excellent. Here, the presented model accurately predicts the yields of the major degradation products of AHA: acetic acid, hydroxylamine, nitrous oxide, and molecular hydrogen.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Measurement of top quark pair production in association with a Z boson in proton-proton collisions at s$$ \sqrt{\mathrm{s}} $$ = 13 TeV

A measurement of the inclusive cross section of top quark pair production in association with a Z boson using proton-proton collisions at a center-of-mass energy of 13 TeV at the LHC is performed. The data sample corresponds to an integrated luminosity of 77.5 fb$^{-1}$, collected by the CMS experiment during 2016 and 2017. The measurement is performed using final states containing three or four charged leptons (electrons or muons), and the Z boson is detected through its decay to an oppositely charged lepton pair. The production cross section is measured to be σ($ \mathrm{t}\overline{\mathrm{t}}\mathrm{Z} $) = 0.95 ± 0.05 (stat) ± 0.06 (syst) pb. For the first time, differential cross sections are measured as functions of the transverse momentum of the Z boson and the angular distribution of the negatively charged lepton from the Z boson decay. The most stringent direct limits to date on the anomalous couplings of the top quark to the Z boson are presented, including constraints on the Wilson coefficients in the framework of the standard model effective field theory.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Transmission coefficient of super-Janus solution

We calculate the transmission coefficient of the super-Janus interface conformal field theory, both at weak and at strong coupling, where latter is described holographically as a domain-wall solution on AdS 2 × S 2 × M 4 × Σ. Surprisingly we find perfect agreement between the free and strong coupling answer, mirroring a similar unexpected equivalence previously found for the entanglement entropy.

AdS-CFT correspondence↗
DOE OSTI2018

On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys

Concentrated single phase solid solutions, including medium- and high-entropy alloys, represent a new class of materials that have recently attracted significant interest due to exceptional functional and structural properties. Their fascinating properties are mainly attributed to the sluggish atomic-level diffusion and transport, but its controlling mechanisms are largely unknown and there is certain skepticism about its very existence. By using microsecond-scale molecular dynamics, on-the-fly and conventional kinetic Monte Carlo, we reveal the governing role of percolation effects and composition dependence of the vacancy migration energy in diffusion. Surprisingly, an increase of concentration of faster species (Fe) in face-centered cubic Ni-Fe alloy may decrease the overall atomic diffusion. Consequently, the composition dependence of tracer diffusion coefficient has a minimum near the site percolation threshold, ~20 at.%Fe. We argue that this coupled percolation and composition-dependent barriers for vacancy jumps within different subsystems in medium- and high-entropy alloys leads, indeed, to the sluggish diffusion. A fast method for preselecting materials with potentially desired properties is suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Additive manufacturing as a processing route for steel-aluminum bimetallic structures

Here we present results on the fabrication of steel-aluminum bi-metallic structures using directed energy deposition additive manufacturing. The challenges associated with the fabrication of a sharp transition from steel to aluminum are uncovered using ex-situ characterization techniques and thermo-mechanical modeling of the deposition process. It was found that the fabrication of a sharp steel-aluminum transition is challenging with extensive cracking observed at the interface. The cracking was attributed to the combined effect of residual stress development due to thermal expansion coefficient mismatch and the presence of ordered intermetallics with low ductility at the interface. Using a coupled thermodynamic and thermo-mechanical modeling approach, potential pathways to enable the fabrication of steel-aluminum bi-metallic structures using additive manufacturing are proposed. The results presented here can lay the foundation for future work on the fabrication of bi-metallic steel-aluminum structures using directed energy deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Towards QCD-assisted hydrodynamics for heavy-ion collision phenomenology

Heavy-ion collisions are well described by a dynamical evolution with a long hydrodynamical phase. In this phase the properties of the strongly coupled quark-gluon plasma are reflected in the equation of state (EoS) and the transport coefficients, most prominently by the shear and bulk viscosity over entropy density ratios η/s( T ) and ς/s( T ), respectively. While the EoS is by now known to a high accuracy, the transport coefficients and in particular their temperature and density dependence are not well known from first-principle computations yet, as well as the possible influence they can have once used in hydrodynamical simulations. In this work, the most recent QCD-based parameters are provided as input to the MUSIC framework. A ratio η/s( T ) computed with a QCD based approach is used for the first time [1, 2]. The IP-Glasma model is used to describe the initial energy density distribution, and UrQMD for the dilute hadronic phase. Simulations are performed for Pb–Pb collisions at √ s NN = 2.76 TeV, for different centrality intervals. The resulting kinematic distributions of the particles produced in the collisions are compared to data from the LHC, for several experimental observables. Furthermore, the high precision of the experimental results and the broad variety of observables considered allow to critically verify the quality of the description based on first-principle input to the hydrodynamic evolution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

Rapid compression machines (RCMs) are widely-used to acquire experimental insights into fuel autoignition and pollutant formation chemistry, especially at conditions relevant to current and future combustion technologies. RCM studies emphasize important experimental regimes, characterized by low- to intermediate-temperatures (600–1200 K) and moderate to high pressures (5–80 bar). At these conditions, which are directly relevant to modern combustion schemes including low temperature combustion (LTC) for internal combustion engines and dry low emissions (DLE) for gas turbine engines, combustion chemistry exhibits complex and experimentally challenging behaviors such as the chemistry attributed to cool flame behavior and the negative temperature coefficient regime. Challenges for studying this regime include that experimental observations can be more sensitive to coupled physical-chemical processes leading to phenomena such as mixed deflagrative/autoignitive combustion. Experimental strategies which leverage the strengths of RCMs have been developed in recent years to make RCMs particularly well suited for elucidating LTC and DLE chemistry, as well as convolved physical-chemical processes. Specifically, this work presents a review of experimental and computational efforts applying RCMs to study autoignition phenomena, and the insights gained through these efforts. A brief history of RCM development is presented towards the steady improvement in design, characterization, instrumentation and data analysis. Novel experimental approaches and measurement techniques, coordinated with computational methods are described which have expanded the utility of RCMs beyond empirical studies of explosion limits to increasingly detailed understanding of autoignition chemistry and the role of physical-chemical interactions. Fundamental insight into the autoignition chemistry of specific fuels is described, demonstrating the extent of knowledge of low-temperature chemistry derived from RCM studies, from simple hydrocarbons to multi-component blends and full-boiling range fuels. In conclusion, emerging needs and further opportunities are suggested, including investigations of under-explored fuels and the implementation of increasingly higher fidelity diagnostics.

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

Mechanism, Thermochemistry, and Kinetics for the CH + N 2 Reaction Leading to Prompt NO Formation in Combustion

Here, the reaction of CH + N 2 forming H + NCN is a remarkable example of activation of the nitrogen triple bond and is an important source of prompt NO in combustion. The reaction pathway is complex and proceeds through two competing mechanisms: a cyclic addition channel initiated by c-HC(NN) and a chain-addition channel initiated by HCNN, both of which eventually form HNCN prior to dissociation to H + NCN. This work reinvestigates this reaction with composite coupled cluster protocols, including a novel spin-flip equation of motion coupled cluster scheme, combined with pragmatic two-dimensional master equation simulations of the resulting rate coefficients. These improved calculations predict the CH + N 2 rate coefficient between the two more recent previous theoretical results and reduce the uncertainties of the best theoretical models of this reaction to less than a factor of 1.3. Additionally, we provide a closer theoretical investigation of the simultaneous dependence of the CH + N 2 rate coefficient on pressure and temperature, and affirm that collisionally stabilized HNCN, another potential source of prompt NO, emerges as an appreciable product of this reaction under conditions relevant to automotive internal combustion engines and aircraft gas turbine engines.

Nguyen, Thanh Lam [Univ. of Florida, Gainesville, ↗
DOE OSTI2019

Phase Stability and Diffusion in Lateral Heterostructures of Methyl Ammonium Lead Halide Perovskites

Mixed-halide hybrid organic inorganic perovskites have band gaps that span the visible spectrum making them candidates for optoelectronic devices. Diffusion of the halide atoms in methyl ammonium lead iodide (MAPbI 3 ) and its alloys with bromine has been observed in both dark and under illumination. While halide transport upon application of electric fields has received much attention, less is known regarding bromide and iodide interdiffusion down concentration gradients. This work provides an upper bound on the bromide-iodide interdiffusion coefficient $D_i$, in thin films of (MAPbBr x I 1-x ) 3 using a diffusion couple of a lateral heterostructure. The upper bound of $D_i$ was extracted from changes in the interface profiles of the heterostructures upon exposure to heat. The stability of thoroughly-heated interfacial profiles suggests that the miscibility gap extends to higher temperatures and to a higher fractional composition of bromine than predicted by theory. The results of this work provide guidance for compositions of thermally stable heterostructures of hybrid halide perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Acoustic phonon assisted free-carrier optical absorption in an n-type monolayer MoS{sub 2} and other transition-metal dichalcogenides

The theory of free-carrier absorption (FCA) is given for monolayers of transition-metal dichalcogenides, particularly for molybdenum disulphide (MoS{sub 2}), when carriers are scattered by phonons. Explicit expressions for the absorption coefficient α are obtained and discussed for acoustic phonon scattering via screened deformation potential and piezoelectric coupling taking polarization of the radiation in the plane of the layer. It is found that α monotonously decreases with the increasing photon frequency Ω, increases with the increasing temperature T, and linearly depends on two-dimensional electron concentration n{sub s}. Effect of screening, which is ignored in all the earlier FCA studies, is found to reduce α significantly, attributing to the larger effective mass of the electrons. Results are also obtained in the classical and quantum limit giving the power laws α ∼ Ω{sup −2} and T. Comparison of the results is made with those in bulk semiconductors and semiconductor quantum wells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms

The development of algorithms to optimize reaction pathways between reactants and products is an active area of study. Existing algorithms typically describe the path as a discrete series of images (chain of states) which are moved downhill toward the path, using various reparameterization schemes, constraints, or fictitious forces to maintain a uniform description of the reaction path. The Variational Reaction Coordinate (VRC) method is a novel approach that finds the reaction path by minimizing the variational reaction energy (VRE) of Quapp and Bofill. The VRE is the line integral of the gradient norm along a path between reactants and products and minimization of VRE has been shown to yield the steepest descent reaction path. In the VRC method, we represent the reaction path by a linear expansion in a set of continuous basis functions and find the optimized path by minimizing the VRE with respect to the linear expansion coefficients. Improved convergence is obtained by applying constraints to the spacing of the basis functions and coupling the minimization of the VRE to the minimization of one or more points along the path that correspond to intermediates and transition states. The VRC method is demonstrated by optimizing the reaction path for the Müller-Brown surface and by finding a reaction path passing through 5 transition states and 4 intermediates for a 10 atom Lennard-Jones cluster.

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

Se diffusion in CdTe thin films for photovoltaics

Manipulating CdSeTe bandgrading to enhance photocurrent and carrier lifetime is an essential part of high-performance CdTe photovoltaics (PVs). Here, we examine Se diffusion kinetics in single-crystal and polycrystalline CdTe during deposition, thermal annealing, and CdCl 2 treatments. Se distributions are determined by dynamic secondary-ion-mass spectroscopy and Auger electron spectroscopy depth profiling and coupled with electron backscatter diffraction images of the crystalline structure. Effective bulk and grain boundary diffusion coefficients are determined by analytical models and discussed in the context of processing and film morphology. Se is found to diffuse in CdTe at much higher rates during CdCl 2 treatments than with thermal processing alone. GB diffusion also occurs at a significantly faster rate than bulk diffusion. As a result of these two effects, the near interface bulk and GB Se diffusion during CdCl 2 treatments dominates the bandgrading profiles in CdTe PVs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Search for charged-lepton-flavor violating μ τ q t interactions in top-quark production and decay in p p collisions at s = 13 TeV with the ATLAS detector at the LHC

A search for charged-lepton-flavor violating μ τ q t (q = u, c) ) interactions is presented, considering both top-quark production and decay. The data analyzed correspond to 140 fb -1 of proton-proton collisions at a center-of-mass energy of $\sqrt{s}$ = 13 TeV recorded with the ATLAS detector at the Large Hadron Collider. The analysis targets events containing two muons with the same electric charge, a hadronically decaying $\tau$ -lepton and at least one jet, with exactly one b -tagged jet, produced by a μ τ q t interaction. Agreement with the Standard Model expectation within 1.6 standard deviations is observed, and limits are set at the 95% confidence level (CL) on the charged-lepton-flavor violation branching ratio of $\mathcal{B}$(t → μ$\tau$q) < 8.7 x 10 -7 . An effective field theory interpretation is performed yielding 95% CL limits on Wilson coefficients, dependent on the flavor of the associated light quark and the Lorentz structure of the coupling. These range from |c$^{3(2313)}_{lequ}$|Λ 2 < 0.10 TeV -2 for μ$\tau$ut to |c$^{1(2323)}_{lequ}$| /Λ 2 < 1.8 TeV -2 for μ$\tau$ct. An additional interpretation is performed for scalar leptoquark production inducing charged-lepton-flavor violation, with fixed intergenerational couplings. Upper limits on leptoquark coupling strengths are set at the 95% CL, ranging from $\lambda$ LQ = 1.3 to $\lambda$ LQ =3.7 for leptoquark masses between 0.5 and 2.0 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

WE-B-207-00: CT Lung Cancer Screening Part 1

The US National Lung Screening Trial (NLST) was a multi-center randomized, controlled trial comparing a low-dose CT (LDCT) to posterior-anterior (PA) chest x-ray (CXR) in screening older, current and former heavy smokers for early detection of lung cancer. Recruitment was launched in September 2002 and ended in April 2004 when 53,454 participants had been randomized at 33 screening sites in equal proportions. Funded by the National Cancer Institute this trial demonstrated that LDCT screening reduced lung cancer mortality. The US Preventive Services Task Force (USPSTF) cited NLST findings and conclusions in its deliberations and analysis of lung cancer screening. Under the 2010 Patient Protection and Affordable Care Act, the USPSTF favorable recommendation regarding lung cancer CT screening assisted in obtaining third-party payers coverage for screening. The objective of this session is to provide an introduction to the NLST and the trial findings, in addition to a comprehensive review of the dosimetry investigations and assessments completed using individual NLST participant CT and CXR examinations. Session presentations will review and discuss the findings of two independent assessments, a CXR assessment and the findings of a CT investigation calculating individual organ dosimetry values. The CXR assessment reviewed a total of 73,733 chest x-ray exams that were performed on 92 chest imaging systems of which 66,157 participant examinations were used. The CT organ dosimetry investigation collected scan parameters from 23,773 CT examinations; a subset of the 75,133 CT examinations performed using 97 multi-detector CT scanners. Organ dose conversion coefficients were calculated using a Monte Carlo code. An experimentally-validated CT scanner simulation was coupled with 193 adult hybrid computational phantoms representing the height and weight of the current U.S. population. The dose to selected organs was calculated using the organ dose library and the abstracted scan parameters. This session will review the results and summarize the individualized doses to major organs and the mean effective dose and CTDIvol estimate for 66,157 PA chest and 23,773 CT examinations respectively, using size-dependent computational phantoms coupled with Monte Carlo calculations. Learning Objectives: Review and summarize relevant NLST findings and conclusions. Understand the scope and scale of the NLST specific to participant dosimetry. Provide a comprehensive review of NLST participant dosimetry assessments. Summarize the results of an investigation providing individualized organ dose estimates for NLST participant cohorts.

60 APPLIED LIFE SCIENCES↗