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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Membrane-Associated Light-Harvesting Model is Enabled by Functionalized Assemblies of Gene-Doubled TMV Proteins

Photosynthetic light harvesting requires efficient energy transfer within dynamic networks of light-harvesting complexes embedded within phospholipid membranes. Artificial light-harvesting models are valuable tools for understanding the structural features underpinning energy absorption and transfer within chromophore arrays. Here, a method for attaching a protein-based light-harvesting model to a planar, fluid supported lipid bilayer (SLB) is developed. The protein model consists of the tobacco mosaic viral capsid proteins that are gene-doubled to create a tandem dimer (dTMV). Assemblies of dTMV break the facial symmetry of the double disk to allow for differentiation between the disk faces. A single reactive lysine residue is incorporated into the dTMV assemblies for the site-selective attachment of chromophores for light absorption. Further, on the opposing dTMV face, a cysteine residue is incorporated for the bioconjugation of a peptide containing a polyhistidine tag for association with SLBs. The dual-modified dTMV complexes show significant association with SLBs and exhibit mobility on the bilayer. The techniques used herein offer a new method for protein-surface attachment and provide a platform for evaluating excited state energy transfer events in a dynamic, fully synthetic artificial light-harvesting system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

SMALL-ANGLE NEUTRON SCATTERING CHARACTERIZATION OF THE STRUCTURE OF NANOPOROUS CARBONS FOR ENERGY-RELATED APPLICATIONS

We used small-angle neutron scattering (SANS) and neutron contrast variation to study the structure of four nanoporouscarbons prepared by thermo-chemical etching of titanium carbide TiC in chlorine at 300, 400, 600, and 800 C with pore diameters ranging between -4 and -11 {angstrom}. SANS patterns were obtained from dry samples and samples saturated with deuterium oxide (D{sub 2}O) in order to delineate origin of the power law scattering in the low Q domain as well as to evaluate pore accessibility for D{sub 2}O molecules. SANS cross section of all samples was fitted to Debye-Anderson-Brumberger (DAB), DAB-Kirste-Porod models as well as to the Guinier and modified Guinier formulae for cylindrical objects, which allowed for evaluating the radii of gyration as well as the radii and lengths of the pores under cylindrical shape approximation. SANS data from D{sub 2}O-saturated samples indicate that strong upturn in the low Q limit usually observed in the scattering patterns from microporous carbon powders is due to the scattering from outer surface of the powder particles. Micropores are only partially filled with D{sub 2}O molecules due to geometrical constraints and or partial hydrophobicity of the carbon matrix. Structural parameters of the dry carbons obtained using SANS are compared with the results of the gas sorption measurements and the values agree for carbide-derived carbons (CDCs) obtained at high chlorination temperatures (>600 C). For lower chlorination temperatures, pore radii obtained from gas sorption overestimate the actual pore size as calculated from SANS for two reasons: inaccessible small pores are present and the model-dependent fitting based on density functional theory models assumes non-spherical pores, whereas SANS clearly indicates that the pore shape in microporous CDC obtained at low chlorination temperatures is nearly spherical.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Electrocatalytic Reduction of CO 2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

We report the results of modeling CO 2 reduction (CO 2 R) to CO over Ag(110) and Cu(211) surfaces at different applied potentials using grand-canonical density functional theory (GC-DFT), a method specifically designed to accurately model electrochemical systems. In addition to demonstrating GC-DFT’s ability to accurately model electrochemical processes, we also compare it with the computational hydrogen electrode (CHE) approach. GC-DFT predicts that the geometries of these reacting systems strongly depend on the applied potential and the Helmholtz free energies vary nonlinearly with the applied potential, which contradicts a central assumption of the CHE approach. The CHE approach neglects the change in the number of electrons on the electrode surface at different applied potentials, which reduces its accuracy as the potential changes from the potential of zero charge. Our results further demonstrate that the grand free energies of the reaction intermediates not only depend on the value of the applied potential but also on the metal surface type, adsorption site, and adsorbate. GC-DFT’s ability to predict the effect of the applied potential on adsorbate geometry enables it to evaluate different possible reaction mechanisms at different applied potentials. For instance, GC-DFT predicts that the first step of CO2R likely switches from proton-coupled electron transfer to sequential electron transfer and then proton transfer at more reducing potentials, a result that cannot be determined by the CHE because it assumes that all electron transfers are coupled to proton transfers and neglects the effect of the applied potential on the adsorbate geometry.

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

The formation and evolution of Ni 2 Cr precipitates in Ni–Cr model alloys as a function of stoichiometry characterized by synchrotron x-ray diffraction

Ni-based alloys containing significant amounts of Cr, may precipitate new phases during long-term service at elevated temperatures. In Ni–Cr model alloys, the formation of Ni 2 Cr has been found to impact the material properties, including the strength and ductility after isothermal aging below the critical temperature of 590°C. In this work, we quantify the formation and evolution of long-range ordering in four Ni–Cr binary model alloys (Ni/Cr = 1.8, 2.0, 2.2, 2.4) after isothermal aging up to 10,000h at temperatures between 373 and 475°C. The alloys were characterized by hardness testing and synchrotron-based x-ray diffraction to quantify the impact of Ni 2 Cr phase fraction and precipitate size on mechanical properties. After 500h of isothermal aging, the formation of Ni 2 Cr was detected in all four alloys at 475°C. In the stochiometric alloy samples (Ni/Cr = 2.0), the formation of Ni 2 Cr was found after 500 and 3000h aging at 418 and 373°C, respectively. We found that the matrix lattice contraction and Ni 2 Cr phase fraction both saturate after early aging times. This is in stark contrast to the hardness and Ni 2 Cr precipitate size that both continue to increase with increasing aging time. Our results highlight that changes in hardness correlate linearly with Ni 2 Cr precipitate size rather than phase fraction. This important structure-property relationship can potentially help define Ni–Cr-based component lifetimes directly through an understanding of how Ni 2 Cr formation impacts strength and ductility. Here, we find that a precipitation hardening model for critical resolved shear stress with weakly coupled dislocations shows good agreement with the material property changes quantified from experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Calibrating hypersonic turbulence flow models with the HIFiRE-1 experiment using data-driven machine-learned models.

In this paper we study the efficacy of combining machine-learning methods with projection-based model reduction techniques for creating data-driven surrogate models of computationally expensive, high-fidelity physics models. Such surrogate models are essential for many-query applications e.g., engineering design optimization and parameter estimation, where it is necessary to invoke the high-fidelity model sequentially, many times. Surrogate models are usually constructed for individual scalar quantities. However there are scenarios where a spatially varying field needs to be modeled as a function of the model’s input parameters. Here we develop a method to do so, using projections to represent spatial variability while a machine-learned model captures the dependence of the model’s response on the inputs. The method is demonstrated on modeling the heat flux and pressure on the surface of the HIFiRE-1 geometry in a Mach 7.16 turbulent flow. The surrogate model is then used to perform Bayesian estimation of freestream conditions and parameters of the SST (Shear Stress Transport) turbulence model embedded in the high-fidelity (Reynolds-Averaged Navier–Stokes) flow simulator, using shock-tunnel data. The paper provides the first-ever Bayesian calibration of a turbulence model for complex hypersonic turbulent flows. We find that the primary issues in estimating the SST model parameters are the limited information content of the heat flux and pressure measurements and the large model-form error encountered in a certain part of the flow.

42 ENGINEERING↗
DOE OSTI2022

Comprehensive uncertainty quantification (UQ) for full engineering models by solving probability density function (PDF) equation

This report details a new method for propagating parameter uncertainty (forward uncertainty quantification) in partial differential equations (PDE) based computational mechanics applications. The method provides full-field quantities of interest by solving for the joint probability density function (PDF) equations which are implied by the PDEs with uncertain parameters. Full-field uncertainty quantification enables the design of complex systems where quantities of interest, such as failure points, are not known apriori. The method, motivated by the well-known probability density function (PDF) propagation method of turbulence modeling, uses an ensemble of solutions to provide the joint PDF of desired quantities at every point in the domain. A small subset of the ensemble is computed exactly, and the remainder of the samples are computed with approximation of the driving (dynamics) term of the PDEs based on those exact solutions. Although the proposed method has commonalities with traditional interpolatory stochastic collocation methods applied directly to quantities of interest, it is distinct and exploits the parameter dependence and smoothness of the dynamics term of the governing PDEs. The efficacy of the method is demonstrated by applying it to two target problems: solid mechanics explicit dynamics with uncertain material model parameters, and reacting hypersonic fluid mechanics with uncertain chemical kinetic rate parameters. A minimally invasive implementation of the method for representative codes SPARC (reacting hypersonics) and NimbleSM (finite- element solid mechanics) and associated software details are described. For solid mechanics demonstration problems the method shows order of magnitudes improvement in accuracy over traditional stochastic collocation. For the reacting hypersonics problem, the method is implemented as a streamline integration and results show very good accuracy for the approximate sample solutions of re-entry flow past the Apollo capsule geometry at Mach 30.

42 ENGINEERING↗
DOE OSTI2022

A model for $F_L$ structure function at low values of $Q^2$ and $x$ - revisited

A reanalysis of the model for the longitudinal structure function F_L (x,Q^2) F L ( x , Q 2 ) at low x x and low Q^2 Q 2 was undertaken, in view of the advent of the EIC. The model includes the kinematic constraint F_L\sim Q^4 F L ∼ Q 4 as Q^2\rightarrow Q 2 → 0. It is based on the photon-gluon fusion mechanism suitably extrapolated to the region of low Q^2 Q 2 . Revised model was critically updated, extended to the EIC kinematic region, and e.g. contains new parameterisations of the parton distribution functions.

Badelek, Barbara↗
DOE OSTI2011

Abelian symmetries in the two-Higgs-doublet model with fermions

We classify all possible implementations of an Abelian symmetry in the two-Higgs-doublet model with fermions. We identify those symmetries which are consistent with nonvanishing quark masses and a Cabibbo-Kobayashi-Maskawa quark-mixing matrix (CKM), which is not block-diagonal. Our analysis takes us from a plethora of possibilities down to 246 relevant cases, requiring only 34 distinct matrix forms. We show that applying Z{sub n} with n{>=}4 to the scalar sector leads to a continuous U(1) symmetry in the whole Lagrangian. Finally, we address the possibilities of spontaneous CP violation and of natural suppression of the flavor-changing neutral currents. We explain why our work is relevant even for non-Abelian symmetries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Kaon fragmentation function from NJL-jet model

The NJL-jet model provides a sound framework for calculating the fragmentation functions in an effective chiral quark theory, where the momentum and isospin sum rules are satisfied without the introduction of ad hoc parameters [1]. Earlier studies of the pion fragmentation functions using the Nambu-Jona-Lasinio (NJL) model within this framework showed good qualitative agreement with the empirical parameterizations. Here we extend the NJL-jet model by including the strange quark. The corrections to the pion fragmentation function and corresponding kaon fragmentation functions are calculated using the elementary quark to quark-meson fragmentation functions from NJL. The results for the kaon fragmentation function exhibit a qualitative agreement with the empirical parameterizations, while the unfavored strange quark fragmentation to pions is shown to be of the same order of magnitude as the unfavored light quark's. The results of these studies are expected to provide important guidance for the analysis of a large variety of semi-inclusive data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

IMAGING AN 80 au RADIUS DUST RING AROUND THE F5V STAR HD 157587

We present H -band near-infrared polarimetric imaging observations of the F5V star HD 157587 obtained with the Gemini Planet Imager (GPI) that reveal the debris disk as a bright ring structure at a separation of ∼80–100 au. The new GPI data complement recent Hubble Space Telescope /STIS observations that show the disk extending out to over 500 au. The GPI image displays a strong asymmetry along the projected minor axis as well as a fainter asymmetry along the projected major axis. We associate the minor and major axis asymmetries with polarized forward scattering and a possible stellocentric offset, respectively. To constrain the disk geometry, we fit two separate disk models to the polarized image, each using a different scattering phase function. Both models favor a disk inclination of ∼70° and a 1.5 ± 0.6 au stellar offset in the plane of the sky along the projected major axis of the disk. We find that the stellar offset in the disk plane, perpendicular to the projected major axis is degenerate with the form of the scattering phase function and remains poorly constrained. The disk is not recovered in total intensity due in part to strong adaptive optics residuals, but we recover three point sources. Considering the system’s proximity to the galactic plane and the point sources’ positions relative to the disk, we consider it likely that they are background objects and unrelated to the disk’s offset from the star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models

Significance Chemical storage of solar energy can be achieved by electrochemical reduction of CO 2 to CO and H 2 , and subsequent conversion of this mixture to fuels. Identifying optimal conditions for electrochemical cell operation requires knowledge of the CO 2 reduction mechanism and the influence of all factors controlling cell performance. We report a multiscale model for predicting the current densities for H 2 and CO formation from first principles. Our approach brings together a quantum-chemical analysis of the reaction pathway, a microkinetic model of the reaction dynamics, and a continuum model for mass transport of all species through the electrolyte. This model is essential for identifying a physically correct representation of product current densities dependence on the cell voltage and CO 2 partial pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Density functional theory for carbon dioxide crystal

We present a density functional approach to describe the solid−liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Linearized Functional Minimization for Inverse Modeling

Heterogeneous aquifers typically consist of multiple lithofacies, whose spatial arrangement significantly affects flow and transport. The estimation of these lithofacies is complicated by the scarcity of data and by the lack of a clear correlation between identifiable geologic indicators and attributes. We introduce a new inverse-modeling approach to estimate both the spatial extent of hydrofacies and their properties from sparse measurements of hydraulic conductivity and hydraulic head. Our approach is to minimize a functional defined on the vectors of values of hydraulic conductivity and hydraulic head fields defined on regular grids at a user-determined resolution. This functional is constructed to (i) enforce the relationship between conductivity and heads provided by the groundwater flow equation, (ii) penalize deviations of the reconstructed fields from measurements where they are available, and (iii) penalize reconstructed fields that are not piece-wise smooth. We develop an iterative solver for this functional that exploits a local linearization of the mapping from conductivity to head. This approach provides a computationally efficient algorithm that rapidly converges to a solution. A series of numerical experiments demonstrates the robustness of our approach.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

MODELING OF THE INITIAL MASS FUNCTION USING THE METROPOLIS-HASTINGS ALGORITHM

A stochastic model has been developed for the hierarchical fragmentation of a molecular cloud. Here, the number of fragments, time between successive fragmentation steps, and mass of a fragment are considered as random variables, and fragment masses are generated using the Metropolis-Hastings algorithm. The resulting mass spectra, computed at different projected distances and taking opacity into consideration, show a signature of mass segregation. The critical mass, mass spectrum, and mass segregation are consistent with the observations of young massive clusters in our Galaxy as well as in external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modelling the flux distribution function of the extragalactic gamma-ray background from dark matter annihilation

The one-point function (i.e., the isotropic flux distribution) is a complementary method to (anisotropic) two-point correlations in searches for a gamma-ray dark matter annihilation signature. Using analytical models of structure formation and dark matter halo properties, we compute the gamma-ray flux distribution due to annihilations in extragalactic dark matter halos, as it would be observed by the Fermi Large Area Telescope. Combining the central limit theorem and Monte Carlo sampling, we show that the flux distribution takes the form of a narrow Gaussian of 'diffuse' light, with an 'unresolved point source' power-law tail as a result of bright halos. We argue that this background due to dark matter constitutes an irreducible and significant background component for point-source annihilation searches with galaxy clusters and dwarf spheroidal galaxies, modifying the predicted signal-to-noise ratio. A study of astrophysical backgrounds to this signal reveals that the shape of the total gamma-ray flux distribution is very sensitive to the contribution of a dark matter component, allowing us to forecast promising one-point upper limits on the annihilation cross-section. We show that by using the flux distribution at only one energy bin, one can probe the canonical cross-section required for explaining the relic density, for dark matter of masses around tens of GeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Low depth quantum circuits for Ising models

A scheme for measuring complex temperature partition functions of Ising models is introduced. Two applications of this scheme are presented. First, through appropriate Wick rotations, those amplitudes can be analytically continued to yield estimates for partition functions of Ising models. Bounds on the estimated error are provided through a central-limit theorem whose validity extends beyond the present context; it holds for example for estimations of the Jones polynomial. The kind of state preparations and measurements involved in this application can be made independent of the system size or the parameters of the system being simulated. Second, the scheme allows to accurately estimate non-trivial invariants of links. Another result concerns the computational power of estimations of partition functions for real temperature classical ferromagnetic Ising models. We provide conditions under which estimating such partition functions allows to reconstruct scattering amplitudes of quantum circuits, making the problem BQP-hard. We also show fidelity overlaps for ground states of quantum Hamiltonians, which serve as a witness to quantum phase transitions, can be estimated from classical Ising model partition functions. Finally, we discuss how accurate corner magnetisation measurements on thermal states of two-dimensional Ising models lead to fully polynomial random approximation schemes (FPRAS) for the partition function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Fractional dynamics in the light scattering intensity fluctuation in dusty plasma

Light scattering intensity fluctuation in dusty plasma system is studied. The scattered electric field of the laser light is treated as a stationary stochastic process. A nonstandard form of fractional Langevin equation is solved using Green's function approach to obtain the so-called fractional Ornstein-Uhlenbeck process. The empirical correlation function of light intensity fluctuation is fitted with four model correlation functions which are representative of different mechanisms for monodisperse particle transport, namely, the kinetic (ballistic) model, the hydrodynamical (diffusive) model, the hybrid kinetic-hydrodynamic model, and the fractional kinetic model for polydisperse particles. The shifted fractional derivative index is found to be related to power-law exponent of polydisperse dust mass distribution. It is shown that the correlation model based on fractional Ornstein-Uhlenbeck process may provide a novel insight into the complex transport behaviors in dusty plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Quasifragmentation functions in the massive Schwinger model

We introduce the concept of the quark quasifragmentation function (qFF) using an equal-time and spatially boosted form of the Collins-Soper fragmentation function where the out-meson fragment is replaced by the current asymptotic condition. We derive the qFF for a fermion in two-dimensional quantum electrodynamics (QED2) using the Kogut-Susskind Hamiltonian after a mapping onto spin qubits in a spatial lattice with open boundary conditions. This form is suitable for quantum computations. We compute the qFF by exact diagonalization of the spin Hamiltonian. The results are compared to the qFF following from the Drell-Levy-Yan result for QED2, both at strong and weak coupling, and to two-dimensional quantum chromodynamics in the lowest Fock approximation.

Fragmentation functions↗