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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multivariate discrimination in quantum target detection

In this work, we describe a simple multivariate technique of likelihood ratios for improved discrimination of signal and background in multi-dimensional quantum target detection. Furthermore, the technique combines two independent variables, time difference and summed energy, of a photon pair from the spontaneous parametric down-conversion source into an optimal discriminant. The discriminant performance was studied in experimental data and in Monte-Carlo modelling with clear improvement shown compared to previous techniques. As novel detectors become available, we expect this type of multivariate analysis to become increasingly important in multi-dimensional quantum optics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Effect of carboxylic acid of periodic mesoporous organosilicas on the fructose-to-5-hydroxymethylfurfural conversion in dimethylsulfoxide systems

This manuscript presents the preparation and catalytic application of highly ordered benzene bridged periodic mesoporous organosilicas (PMOs) functionalized with carboxylic acid (–COOH) group at varied density. The COOH-functionalized PMOs were synthesized by one-step condensation of 1,4-bis (triethoxysilyl) benzene and carboxylic group containing organosilane carboxyethylsilanetriol sodium salt using Brij-76 as the template. The obtained materials were characterized by a mean of methods including powder X-ray diffraction, nitrogen adsorption-desorption, scanning- and transmission electron microscopy, and {sup 13}C solid-state nuclear magnetic resonance measurements. The potentials of the obtained PMO materials with ordered mesopores were examined as solid catalysts for the chemical conversion of fructose to 5-hydroxymethylfurfural (HMF) in an organic solvent. The results showed that COOH-functionalized PMO with 10% COOH loading exhibited best results for the fructose to HMF conversion and selectivity. The high surface area, the adequate density acid functional group, and the strength of the PMO materials contributing to a promising catalytic ability were observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Product selectivity and mass transport in levulinic acid transfer hydrogenation by monolithic MIL-100, MIL-88B and ZIF-8@Pd MOFs

The diffusion processes between adsorbent and adsorbate naturally play a significant role in the efficiency and selectivity of the heterogenous catalytic process. This paper considers the importance of diffusion processes in the transfer hydrogenation reaction of levulinic acid to γ-valerolactone by MIL-88B, MIL-100, and ZIF8@Pd monolithic catalysts. Over a period of five catalytic cycles, it was shown that the Fe-based catalysts can achieve similar conversions to the ZIF-8 supported Pd, with the only current limitation being the lower aqueous stability of these MOFs. Diffusion constants were calculated using the ZLC method, with micropore diffusion limitation found for ZIF-8 and MIL-100 monolithic frameworks at 2.7 x 10 -8 and 4.6 x 10 -8 cm 2 s -1 respectively. This diffusion limitation was also confirmed by IR spectroscopy with an increasing concentration of C—H bands on the MOF substrate post-reaction. Mass transfer coefficients, also calculated by ZLC, revealed increased mass transport for the hydrophobic ZIF-8 framework, which perhaps aids in the γ-valerolactone selectivity over side products that are produced in the absence of catalytic material, as seen for MIL-88B and MIL-100 after multiple uses.

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

High-Fidelity Simulation of Flow-Induced Vibrations in Helical Steam Generators for Small Modular Reactors

Flow-induced vibration (FIV) is a widespread problem in energy systems as they rely on fluid movement for energy conversion. Vibrating structures may be damaged as fatigue or wear occur. Given the importance of reliable components in the nuclear industry, FIV has long been a major concern in the safety and operation of nuclear reactors. In particular, nuclear fuel rods and steam generators have been known to suffer from FIV and related failures. In this paper we discuss the use of the computational fluid dynamics code Nek5000 coupled to the structural code Diablo to simulate the flow in helical coil heat exchangers and associated FIV. In particular, one-way coupled calculations are performed, where pressure and tractions data are loaded into the structural model. The main focus of this paper is on validation of this capability. Fluid-only Nek5000 large eddy simulations are first compared against dedicated high-resolution experiments. Then, one-way coupled calculations are performed with Nek5000 and Diablo for two data sets that provide FIV data for validation. These calculations were aimed at simulating available legacy FIV experiments in helical steam generators in the turbulent buffeting regime. In this regime one-way coupling is judged sufficient since the pressure loads do not cause substantial displacements. It is also the most common source of vibration in helical steam generators at the low flows expected in integral pressurized water reactors. We discuss validation of two-way coupled experiments and benchmarks toward the simulation of fluid elastic instability. We briefly discuss the application of these methods to grid-to-rod fretting.

Flow-Induced Vibration↗
DOE OSTI2022

Highly Selective Methane to Methanol Conversion on Inverse SnO 2 /Cu 2 O/Cu(111) Catalysts: Unique Properties of SnO 2 Nanostructures and the Inhibition of the Direct Oxidative Combustion of Methane

Direct methane to methanol (CH 4 → CH 3 OH) conversion in heterogeneous catalysis has been a long-standing challenge due to the difficulties in equalizing the activation of methane and protection of the methanol product at the same reaction conditions. Here, we report an inverse catalyst, consisting of small structures of SnO 2 (0.5-1 nm in size) dispersed on Cu 2 O/Cu(111), for highly selective CH 3 OH production from CH 4 . This system was investigated by combining theoretical [density functional theory calculations (DFT), kinetic Monte Carlo simulations (KMC)] and experimental methods [scanning tunneling microscopy (STM), ambient-pressure X-ray photoelectron spectroscopy (AP-XPS)]. The DFT and AP-XPS studies showed that on SnO 2 /Cu 2 O/Cu(111) the conversion of CH 4 by oxygen (O 2 ) preferred complete combustion to carbon dioxide (CO 2 ). The addition of water (H 2 O) enhanced the production of CH 3 OH to nearly 100% selectivity in KMC simulations. This trend was consistent with results of AP-XPS. The presence of water in the reaction environment rendered an extremely high amount of methoxy species (*CH 3 O), a precursor for CH 3 OH production. Further, the high CH 3 OH selectivity of SnO 2 /Cu 2 O/Cu(111) reflected the unique atomic and electronic structure of the supported SnO 2 nanoparticles. As a result, the O 2 adsorption and dissociation, and thus the full combustion of CH 4 to CO 2 , was completely suppressed; while the H 2 O dissociative adsorption was still feasible, providing active hydroxyl species for a truly selective CH 4 to CH 3 OH conversion.

03 NATURAL GAS↗
DOE OSTI2015

PEPPo: Using a Polarized Electron Beam to Produce Polarized Positrons

Polarized positron beams have been identified as either an essential or a significant ingredient for the experimental program of both the present and next generation of lepton accelerators (JLab, Super KEK B, ILC, CLIC). An experiment demonstrating a new method for producing polarized positrons has been performed at the Continuous Electron Beam Accelerator Facility at Jefferson Lab. The PEPPo (Polarized Electrons for Polarized Positrons) concept relies on the production of polarized e⁻/e⁺ pairs from the bremsstrahlung radiation of a longitudinally polarized electron beam interacting within a high-Z conversion target. PEPPo demonstrated the effective transfer of spin-polarization of an 8.2 MeV/c polarized (P~85%) electron beam to positrons produced in varying thickness tungsten production targets, and collected and measured in the range of 3.1 to 6.2 MeV/c. In comparison to other methods this technique reveals a new pathway for producing either high-energy or thermal polarized positron beams using a relatively low polarized electron beam energy (~10MeV) .This presentation will describe the PEPPo concept, the motivations of the experiment and high positron polarization achieved.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

MO-FG-303-02: BEST IN PHYSICS (THERAPY): Cherenkov Emission Dosimetry: Feasibility for Electron Radiotherapy

Purpose: To investigate from first principles, corroborated by Monte Carlo simulations and experimental measurements, the feasibility of developing a relative Cherenkov emission (CE) dosimetry protocol for electron beam radiotherapy. Methods: Monte Carlo (MC) simulations of mono-energetic electrons incident on water were carried out in Geant4. Percent depth Cherenkov emission (PDCE) and dose (PDD) distributions were scored for incidence energies of 4, 6, 9, 12, 15, and 18 MeV. PDCE-to-PDD analytical conversion models were developed from least-squares data fits generated for PDD as a function of PDCE at the same depth and at different depths. Experimental techniques for validation of these models are examined. Results: Same-depth PDD versus PDCE data fits indicate that although the relationship is linear to first order (correlation r > 0.9 for all energies), it is much more accurately approximated by separate linear and quadratic models for the build-up and drop-off regions, respectively (r > 0.999), which is theoretically underpinned. To understand the source of this relationship and its basis for developing robust conversion models, an approximate quadratic first-principles model was derived and found in agreement with MC/measured data (20% deviation at worst). Conversely, data fits of PDD versus different-depth PDCE unveiled a depth-invariant effective point of measurement of 1.5–2.1 mm downstream with 4–18 MeV incidence, respectively (r > 0.999 in the drop-off region). We present an analytical first-principles justification for this shift. This method led to errors of <1% in drop-off region PDD (<2% for PDD<20% with 4 MeV incidence) and <0.2 mm in practical range prediction. Conclusion: We present robust quantitative prediction models, derived from first-principles and supported by simulation and measurement, for relative dose from Cherenkov emission by high-energy electrons. This constitutes a major step towards development of protocols for routine clinical quality assurance as well as real-time in vivo Cherenkov dosimetry in radiotherapy. The authors acknowledge partial support by Fonds de recherche du Quebec - Nature et technologies (FRQNT), CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council of Canada (NSERC), CREATE Integrated Sensor Systems grant of NSERC, the Canadian Institutes of Health Research (CIHR), and NSERC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Construction of a Nanoporous Highly Crystalline Hexagonal Boron Nitride from an Amorphous Precursor for Catalytic Dehydrogenation

Abstract Hexagonal boron nitride (h‐BN) is regarded as a graphene analogue and exhibits important characteristics and vast application potentials. However, discovering a facile method for the preparation of nanoporous crystalline h‐BN nanosheets (h‐BNNS) is still a challenge. Herein, a novel and simple route for the conversion of amorphous h‐BN precursors into highly crystalline h‐BNNS was achieved through a successive dissolution–precipitation/crystallization process in the presence of magnesium. The h‐BNNS has high crystallinity, high porosity with a surface area of 347 m 2 g −1 , high purity, and enhanced thermal stability. Improved catalytic performance of crystalline h‐BNNS was evidenced by its much higher catalytic efficiency in the dehydrogenation of dodecahydro‐N‐ethylcarbazole, compared with its amorphous h‐BN precursor, as well as other precious‐metal‐loaded heterogeneous catalysts.

Chen, Hao↗
DOE OSTI2019

Construction of a Nanoporous Highly Crystalline Hexagonal Boron Nitride from an Amorphous Precursor for Catalytic Dehydrogenation

Abstract Hexagonal boron nitride (h‐BN) is regarded as a graphene analogue and exhibits important characteristics and vast application potentials. However, discovering a facile method for the preparation of nanoporous crystalline h‐BN nanosheets (h‐BNNS) is still a challenge. Herein, a novel and simple route for the conversion of amorphous h‐BN precursors into highly crystalline h‐BNNS was achieved through a successive dissolution–precipitation/crystallization process in the presence of magnesium. The h‐BNNS has high crystallinity, high porosity with a surface area of 347 m 2 g −1 , high purity, and enhanced thermal stability. Improved catalytic performance of crystalline h‐BNNS was evidenced by its much higher catalytic efficiency in the dehydrogenation of dodecahydro‐N‐ethylcarbazole, compared with its amorphous h‐BN precursor, as well as other precious‐metal‐loaded heterogeneous catalysts.

Chen, Hao↗
DOE OSTI2024

Metal Phosphide Nanoparticles Generated via a Molecular Precursor Route for Hydrotreatment of Methyl Laurate

Transition metal phosphide nanoparticles supported on silica were used as catalysts to investigate the hydrodeoxygenation of methyl laurate (used as a model compound for vegetable oils). Ni 2 P, Ni 1 Mo 1 P, and Ni 1.6 Mo 0.4 P were synthesized using a molecular precursor route. The nanoparticles were added to the silica support without any changes in their structure or particle size. As a reference and for comparison, MoP/SiO 2 was also prepared by the phosphite method. The prepared catalysts were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy, and chemical analysis. A higher conversion is reached with the MoP/SiO 2 monometallic catalyst, close to that with Ni 1 Mo 1 P/SiO 2 . However, this observation is misleading because the differences in dispersion obscure the result that the intrinsic activity (turnover frequency) of the bimetallic catalyst, prepared by a molecular precursor route, is significantly higher than that of the monometallic catalyst, prepared by the phosphite route, revealing a synergistic effect on the catalytic activity due to the formation of the bimetallic phosphide.

09 BIOMASS FUELS↗
DOE OSTI2014

Gold nanocatalysts supported on heterostructured PbSO4-MCF mesoporous materials for CO oxidation

Metal oxides are commonly used as the supports of gold nanoparticles for catalytic CO oxidation, whereas metal salts are rarely considered suitable supports. In the present work, we developed a new kind of gold nanocatalyst supported on heterostructured PbSO4-MCF mesoporous materials that was prepared by an in situ growth method using dodecylbenzenesulfonate (SOBS) as a sulfonate precursor. It was found that an Au/PbSO4-MCF (SDBS) catalyst preheated at 300 degrees C showed high CO conversion below 100 degrees C. In addition, the stability of selected catalysts was studied as a function of time on stream. Because of the alteration of surface properties, these Au nanocatalysts were highly sinter-resistant. Published by Elsevier B.V.

Li, Lin↗
DOE OSTI2025

Unimodal Imaging of Monovalent Metal-Chelator Complexes and Lipids by MALDI Imaging Mass Spectrometry

Careful regulation of monovalent metal ions (M + ) is necessary to maintain a functional cellular system. Of these ions, appropriate sodium (Na + ) and potassium (K + ) concentrations are particularly integral for electrochemical signaling, as well as the secondary transport of nutrients and waste. Dysregulation of M + homeostasis can disrupt these mechanisms, potentially influencing the metabolism of downstream biomolecules such as lipids. Thus, the relationship between M + abundances and related biomolecular distributions must be elucidated to better understand the physiology of healthy and disordered tissues. Traditional techniques for imaging biological metal distributions include SIMS, LA-ICP-MS, and XRF; however, these capabilities are limited to elemental analysis or the analysis of molecular fragments and must be paired with other modalities to visualize distributions of more complex biomolecules within the same or similar samples. Conversely, matrix-assisted laser desorption/ionization imaging mass spectrometry (MALDI IMS) is a powerful tool often used for mapping such biomolecular distributions, but current methods are unable to detect metals within tissue. This study illustrates a novel methodology that adds metal detection to the MALDI IMS repertoire through which the simultaneous detection of M + metals and lipids is achievable. Using a robotic sprayer for homogeneous application, on-tissue deposition of the chelator deferiprone (DEF) enables subsequent detection of the ionizable metal-chelator complex by MALDI without hindering lipid detection. Our work provides proof-of-concept data for the simultaneous detection of K + , Na + , and intact lipids using MALDI IMS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ultraviolet photodissociation dynamics of the n-propyl and i-propyl radicals

Ultraviolet (UV) photodissociation dynamics of jet-cooled n-propyl (n-C{sub 3}H{sub 7}) radical via the 3s Rydberg state and i-propyl (i-C{sub 3}H{sub 7}) radical via the 3p Rydberg states are studied in the photolysis wavelength region of 230–260 nm using high-n Rydberg atom time-of-flight and resonance enhanced multiphoton ionization techniques. The H-atom photofragment yield spectra of the n-propyl and i-propyl radicals are broad and in good agreement with the UV absorption spectra. The H + propene product translational energy distributions, P(E{sub T})’s, of both n-propyl and i-propyl are bimodal, with a slow component peaking around 5-6 kcal/mol and a fast one peaking at ∼50 kcal/mol (n-propyl) and ∼45 kcal/mol (i-propyl). The fraction of the average translational energy in the total excess energy, 〈f{sub T}〉, is 0.3 for n-propyl and 0.2 for i-propyl, respectively. The H-atom product angular distributions of the slow components of n-propyl and i-propyl are isotropic, while that of the fast component of n-propyl is anisotropic (with an anisotropy parameter ∼0.8) and that of i-propyl is nearly isotropic. Site-selective loss of the β hydrogen atom is confirmed using the partially deuterated CH{sub 3}CH{sub 2}CD{sub 2} and CH{sub 3}CDCH{sub 3} radicals. The bimodal translational energy and angular distributions indicate two dissociation pathways to the H + propene products in the n-propyl and i-propyl radicals: (i) a unimolecular dissociation pathway from the hot ground-state propyl after internal conversion from the 3s and 3p Rydberg states and (ii) a direct, prompt dissociation pathway coupling the Rydberg excited states to a repulsive part of the ground-state surface, presumably via a conical intersection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

ZnO/CdS bi-layer nanostructures photoelectrode for dye-sensitized solar cells

Simple chemical deposition method for the synthesis of ZnO/CdS bilayer photoelectrode on fluorine doped tin oxide (FTO) coated glass substrate in aqueous medium at low temperature (< 373K) is described. The different preparative parameters such as deposition time, bath temperature, concentration of precursor solution and, pH of the bath etc. were optimized. Nanograined ZnO was deposited on FTO coated glass substrates by dip-coating method, whereas CdS nanorods were successfully synthesized on pre-deposited ZnO film by Chemical Bath Deposition (CBD) method. The Photovoltaic properties of FTO/ZnO/CdS bilayer photo electrodes were also studied. A maximum short circuit current density of 9.1 mA cm-2 and conversion efficiency 1.05% are observed for ZnO/CdS-10min. Layer, which supports fast electron injection kinetics due to hetero structured nanorod, while minimum values of 0.53mA cm-2 and 0.01% respectively are observed for only ZnO deposited layer.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Optimal laser wavelength for efficient laser power converter operation over temperature

A temperature dependent modeling study is conducted on a GaAs laser power converter to identify the optimal incident laser wavelength for optical power transmission. Furthermore, the respective temperature dependent maximal conversion efficiencies in the radiative limit as well as in a practically achievable limit are presented. The model is based on the transfer matrix method coupled to a two-diode model, and is calibrated to experimental data of a GaAs photovoltaic device over laser irradiance and temperature. Since the laser wavelength does not strongly influence the open circuit voltage of the laser power converter, the optimal laser wavelength is determined to be in the range where the external quantum efficiency is maximal, but weighted by the photon flux of the laser.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Visualiser of two-micron laser radiation based on Ho:CaF{sub 2} crystals

The anti-Stokes luminescence spectra of Ho:CaF{sub 2} crystals corresponding to the {sup 5}G{sub 4} → {sup 5}I{sub 8}, {sup 5}G{sub 5} → {sup 5}I{sub 8}, {sup 5}F{sub 3} → {sup 5}I{sub 8}, {sup 5}F{sub 4}({sup 5}S{sub 2}) → {sup 5}I{sub 8}, {sup 5}F{sub 5} → {sup 5}I{sub 8}, {sup 5}S{sub 2} → {sup 5}I{sub 7}, {sup 5}I{sub 4} → {sup 5}I{sub 8}, {sup 5}I{sub 5} → {sup 5}I{sub 8}, {sup 5}F{sub 5} → {sup 5}I{sub 7}, {sup 5}F{sub 3} → {sup 5}I{sub 6}, {sup 5}I{sub 6} → {sup 5}I{sub 8}, {sup 5}F{sub 5} → {sup 5}I{sub 6}, and {sup 5}I{sub 5} → {sup 5}I{sub 7} transitions upon excitation of the {sup 5}I{sub 7} level of Ho{sup 3+} ions are studied. A method for visualisation of IR radiation in the two-micron range using Ho:CaF{sub 2} crystals is proposed. The energy efficiency of conversion of two-micron laser radiation to radiation in the red spectral range 620 – 690 nm by a 1 mol % HoF{sub 3}:CaF{sub 2} crystal is estimated to be no higher than 0.02%. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Parametric interaction of optical waves in metamaterials under low-frequency pumping

The influence of phase effects under three-wave parametric interaction and low-frequency pumping in metamaterials is studied in the case of a negative refractive index at a signal-wave frequency. It is found that the efficiency of the backward signal-wave amplification is the higher, the greater the ratio of the intensities of the idler and signal waves at the input to the metamaterial. An increase in the idler wave intensity at the input by five times, as compared to the signal-wave intensity, leads to a nonlinear increase in the signal-wave amplification by almost 20 times. According to the analytic expressions obtained in the constant-intensity approximation, the choice of the optimal parameters for the pump intensity, total length of the metamaterial and phase detuning will facilitate the implementation of regimes of effective amplification and generation of the signal wave. A comparison is made with the results obtained in the constant-field approximation, and a numerical estimate of the expected efficiency of the frequency conversion is presented. Control of frequency and pump power is shown to make possible the smooth tuning of the parametric converter frequency. The developed method can be used to design frequency converters based on nonlinear metamaterials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗