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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nanoparticle Superlattices through Template-Encoded DNA Dendrimers

The chemical interactions that lead to the emergence of hierarchical structures are often highly complex and difficult to program. In this paper, the synthesis of a series of superlattices based upon 30 different structurally reconfigurable DNA dendrimers is reported, each of which presents a well-defined number of single-stranded oligonucleotides (i.e., sticky ends) on its surface. Such building blocks assemble with complementary DNA-functionalized gold nanoparticles (AuNPs) to yield five distinct crystal structures, depending upon choice of dendrimer and defined by phase symmetry. These DNA dendrimers can associate to form micelle-dendrimers, whereby the extent of association can be modulated based upon surfactant concentration and dendrimer length to produce a low-symmetry Ti5Ga4-type phase that has yet to be reported in the field of colloidal crystal engineering. Taken together, colloidal crystals that feature three different types of particle bonding interactions.template-dendron, dendrimer-dendrimer, and DNA-modified AuNP-dendrimer.are reported, illustrating how sequence-defined recognition and dynamic association can be combined to yield complex hierarchical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Synthesis and Properties of Poly(vinyl chloride)- b -polyethylene Multiblock Copolymers through the Hydrodechlorination of PVC with Silylium Ions

Polymer compatibilizers stabilize the interface between two immiscible polymers to allow for a material that improves properties for additional use. Chlorinated polyethylene (CPE) is a common compatibilizer, yet there does not exist a synthetic pathway either from monomers or via the functionalization of polyethylene (PE) to yield a polymer that has a controlled chlorine amount and primary structure along the polymer chain. Herein, we report a series of novel block copolymers of poly(vinyl chloride) (PVC) and PE, synthesized through selective hydrodechlorination of PVC. Contrary to CPE, the full range of chlorination can be obtained and the block number can be altered. Interfacial adhesion studies reveal samples with competitive compatibilization of PVC/polyolefin elastomer blends (POE). In conclusion, this method shows that post-polymerization modification can be a strategic top-down synthesis to achieve high performance polymers.

Wood, Zachary A. [Univ. of Southern California, Lo↗
DOE OSTI2017

Baryon acoustic oscillations from the complete SDSS-III Lyα-quasar cross-correlation function at z = 2.4

We present a measurement of baryon acoustic oscillations (BAO) in the cross-correlation of quasars with the Lyα-forest flux-transmission at a mean redshift z = 2.40. The measurement uses the complete SDSS-III data sample: 168,889 forests and 234,367 quasars from the SDSS Data Release DR12. In addition to the statistical improvement on our previous study using DR11, we have implemented numerous improvements at the analysis level allowing a more accurate measurement of this cross-correlation. We also developed the first simulations of the cross-correlation allowing us to test different aspects of our data analysis and to search for potential systematic errors in the determination of the BAO peak position. We measure the two ratios D H (z = 2.40)=r d = 9.01 ± 0.36 and D M (z = 2.40)=r d = 35.7 ±1.7, where the errors include marginalization over the non-linear velocity of quasars and the metal - quasar cross-correlation contribution, among other effects. These results are within 1.8σ of the prediction of the flat-ΛCDM model describing the observed CMB anisotropies.We combine this study with the Lyα-forest auto-correlation function (Bautista et al. 2017), yielding D H (z = 2.40)=r d = 8.94 ± 0.22 and D M (z = 2.40)=r d = 36.6 ± 1.2, within 2.3σ of the same flat-ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Resonance production in Pb+Pb collisions at 5.02 TeV

The yields, mean transverse momenta, and flow of K* 0 , ρ 0 , Λ(1520) resonances provide an evidence of a late stage hadronic rescattering in ultrarelativistic central heavy ion collisions [1]. Using hydrodynamic + hadronic afterburner simulations of Pb+Pb collisions at 5.02 TeV we achieve a reasonable description of resonance yields and spectra as a function of collision centrality. We demonstrate that the measurements of Λ(1520)’s mean transverse momentum allow to constrain the unknown branching ratios of Σ* → Λ(1520)π decays. Hadronic dynamics leads to an enhanced Δ(1232) production in central collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Bayesian optimization of generalized data

Direct application of Bayes' theorem to generalized data yields a posterior probability distribution function (PDF) that is a product of a prior PDF of generalized data and a likelihood function, where generalized data consists of model parameters, measured data, and model defect data. The prior PDF of generalized data is defined by prior expectation values and a prior covariance matrix of generalized data that naturally includes covariance between any two components of generalized data. A set of constraints imposed on the posterior expectation values and covariances of generalized data via a given model is formally solved by the method of Lagrange multipliers. Posterior expectation values of the constraints and their covariance matrix are conventionally set to zero, leading to a likelihood function that is a Dirac delta function of the constraining equation. It is shown that setting constraints to values other than zero is analogous to introducing a model defect. Since posterior expectation values of any function of generalized data are integrals of that function over all generalized data weighted by the posterior PDF, all elements of generalized data may be viewed as nuisance parameters marginalized by this integration. One simple form of posterior PDF is obtained when the prior PDF and the likelihood function are normal PDFs. For linear models without a defect this PDF becomes equivalent to constrained least squares (CLS) method, that is, the χ2 minimization method.

Arbanas, Goran↗
DOE OSTI2017

Profiling microbial lignocellulose degradation and utilization by emergent omics technologies

The use of plant materials to generate renewable biofuels and other high-value chemicals is the sustainable and preferable option, but will require considerable improvements to increase the rate and efficiency of lignocellulose depolymerization. This review highlights novel and emergent technologies that are being developed and deployed to characterize the process of lignocellulose degradation. The review will also illustrate how microbial communities deconstruct and metabolize lignocellulose by identifying the necessary genes and enzyme activities along with the reaction products. These technologies include multi-omic measurements, cell sorting and isolation, nuclear magnetic resonance spectroscopy (NMR), activity-based protein profiling, and direct measurement of enzyme activity. The recalcitrant nature of lignocellulose necessitates the need to characterize the methods microbes employ to deconstruct lignocellulose to inform new strategies on how to greatly improve biofuel conversion processes. New technologies are yielding important insights into microbial functions and strategies employed to degrade lignocellulose, providing a mechanistic blueprint to advance biofuel production.

Rosnow, Joshua J.↗
DOE OSTI2020

Hall viscosity of the composite-fermion Fermi seas for fermions and bosons

The Hall viscosity has been proposed as a topological property of incompressible fractional quantum Hall states and can be evaluated as Berry curvature. This paper reports on the Hall viscosities of composite-fermion Fermi seas at ν = 1/m, where m is even for fermions and odd for bosons. A well-defined value for the Hall viscosity is not obtained by viewing the 1/m composite-fermion Fermi seas as the n → ∞ limit of the Jain ν = n/(nm ± 1) states, whose Hall viscosities (±n + m)ℏρ/4 (ρ is the two-dimensional density) approach ±∞ in the limit n → ∞. A direct calculation shows that the Hall viscosities of the composite-fermion Fermi sea states are finite and also relatively stable with system size variation, although they are not topologically quantized in the entire τ space. Here, I find that the ν = 1/2 composite-fermion Fermi sea wave function for a square torus yields a Hall viscosity that is expected from particle-hole symmetry and is also consistent with the orbital spin of 1/2 for Dirac composite fermions. I compare my numerical results with some theoretical conjectures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗
DOE OSTI2018

Calculation of Self-Sputtering Yield under Ion Bombardment of Solids: Computer Simulation and Theory

We developed a computer simulation program for investigation of solid self-sputtering under ion bombardment. The program is based on binary collision approximation, truncated Coulomb potential, and the model of local inelastic losses proportional to energy. As a result of simulation, the self-sputtering yield is calculated as a function of atomic number and ion energy. To verify the cascade simulation code, we created a self-sputtering theory for the case of hard sphere potential. Simulation results show good agreement with both experimental data and theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

φ meson production at forward rapidity in Pb–Pb collisions at s N N = 2.76 TeV

φ meson measurements provide insight into strangeness production, which is one of the key observables for the hot medium formed in high-energy heavy-ion collisions. ALICE measured φ production through its decay in muon pairs in Pb–Pb collisions at s N N = 2.76 TeV in the intermediate transverse momentum range 2 < p T < 5 GeV/c and in the rapidity interval 2.5 < y < 4 . The φ yield was measured as a function of the transverse momentum and collision centrality. The nuclear modification factor was obtained as a function of the average number of participating nucleons. Results were compared with the ones obtained via the kaon decay channel in the same p T range at midrapidity. The values of the nuclear modification factor in the two rapidity regions are in agreement within uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Cation Dynamics in Hybrid Halide Perovskites

Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally distinct from traditional compound semiconductors composed of tetrahedrally coordinated elements with an average valence electron count of silicon. The additional dynamic degrees of freedom of hybrid halide perovskites underlie many of their potentially transformative physical properties. Neutron scattering and spectroscopy studies of the atomic dynamics of these materials have yielded significant insights into their functional properties. Specifically, inelastic neutron scattering has been used to elucidate the phonon band structure, and quasi-elastic neutron scattering has revealed the nature of the uncorrelated dynamics pertaining to molecular reorientations. Understanding the dynamics of these complex semiconductors has elucidated the temperature-dependent phase stability and origins of defect-tolerant electronic transport from the highly polarizable dielectric response. Furthermore, the dynamic degrees of freedom of the hybrid perovskites provide additional opportunities for application engineering and innovation.

Materials Science↗
DOE OSTI2022

maestro

MÆSTRO stands for Multi-fidelity Adaptive Ensemble Stochastic Trust Region Optimization and it is a plug n play derivate fee stochastic optimization solver. The problem being considered in MÆSTRO involves fitting Monte Carlo simulations that describe complex phenomena to experiments. This is done by finding parameters of the resource intensive and noisy simulation that yield the least squares objective function value to the noisy experimental data. This problem is solved using a stochastic trust-region optimization algorithm where in each iteration, a local approximation of the simulation signal and of the simulation noise is constructed over data, which is obtained by running the simulation at strategically placed design points within the trust-region around the current iterate. Then the simulation components of the objective are replaced by their approximations and this analytical and closed-form optimization problem is solved to find the next iterate within the trust-region. Then the trust region is moved and the iterations continue until a satisfactory convergence criteria is met.

KRISHNAMOORTHY, MOHAN↗
NASA NTRS1973

Turbulence in electrostatic ion acoustic shocks

Three types of collisionless electrostatic ion acoustic shocks are investigated using a double plasma (DP) device: (1) laminar shocks; (2) small amplitude turbulent shocks in which the turbulence is confined to be upstream of the shock potential jump; and (3) large amplitude turbulent shocks in which the wave turbulence occurs throughout the shock transition. The wave turbulence is generated by ions which are reflected from the shock potential; linear theory spatial growth increments agree with experimental values. The experimental relationship between the shock Mach number and the shock potential is shown to be inconsistent with theoretical shock models which assume that the electrons are isothermal. Theoretical calculations which assume a trapped electron equation of a state and a turbulently flattened velocity distrubution function for the reflected ions yields a Mach number vs potential relationship in agreement with experiment.

Means, R. W.↗
NASA NTRS1973

Seismic analysis of nuclear power plant structures

Primary structures for nuclear power plants are designed to resist expected earthquakes of the site. Two intensities are referred to as Operating Basis Earthquake and Design Basis Earthquake. These structures are required to accommodate these seismic loadings without loss of their functional integrity. Thus, no plastic yield is allowed. The application of NASTRAN in analyzing some of these seismic induced structural dynamic problems is described. NASTRAN, with some modifications, can be used to analyze most structures that are subjected to seismic loads. A brief review of the formulation of seismic-induced structural dynamics is also presented. Two typical structural problems were selected to illustrate the application of the various methods of seismic structural analysis by the NASTRAN system.

Go, J. C.↗
NASA NTRS1973

Evaluation of fatigue-crack growth rates by polynomial curve fitting

Fundamental characterization of the constant-amplitude fatigue crack propagation is achieved by an analysis of the rate of change of crack length with change in number of applied loading cycles, defining the rate values such that they are consistent with the basic assumption of smoothness and continuity in the fatigue crack growth process. The technique used to satisfy the analytical conditions and minimize the effects of local material anomalies and experimental errors is that of fitting a smooth curve to the entire set of basic data by least square regression. This yields a well-behaved function relating the number of cycles to the crack length. By taking the first derivative of the function, the crack growth rate is obtained for each point. The class of curve fitting functions used in the analysis is the polynomial of degree n.

Davies, K. B.↗