Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Properties”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of Zeolite Structural Properties toward Iodine Capture: A Head-to-head Evaluation of Framework Type and Chemical Composition

This study evaluated zeolite-based sorbents for iodine gas [I2(g)] capture. Based on the framework structures and porosities, five zeolites, including two faujasite (FAU), one ZSM-5 (MFI), one mesoMFI, one ZSM-22 (TON), as well as two mesoporous materials, were evaluated for I2(g) capture at room temperature and 150 °C in an iodine-saturated environment. From these preliminary studies, the three best-performing zeolites were ion-exchanged with Ag+ and evaluated for I2(g) capture under similar conditions. Energy-dispersive X-ray spectroscopy data suggest that Ag-FAU frameworks were the materials with the highest capacity for I2(g) in this study, showing ~3× higher adsorption compared to Ag-mordenite (Ag-MOR) at room temperature, but X-ray diffraction measurements show that the faujasite structure collapsed during the adsorption studies because of dealumination. The Ag-MFI zeolites are decent sorbents in real-life applications, showing both good sorption capacities and higher stability. In-depth analyses and characterizations, including synchrotron X-ray absorption spectroscopy, revealed the influence of structural and chemical properties of zeolites on the performance for iodine adsorption from the gas phase.

aluminosilicate zeolites, iodine, porosity, acidit↗
DOE OSTI2021

Modification of Catalytic Properties of Hollandite Manganese Oxide by Ag Intercalation for Oxidative Acetalization of Ethanol to Diethoxyethane

The effect of addition of Ag to the catalytic properties of hollandite manganese oxide (HMO) was investigated for the oxidative acetalization of ethanol to diethoxyethane. Based on analysis with HRTEM, XRD, and EXAFS, Ag introduced onto HMO by deposition/precipitation was found to be present in different forms in the final catalyst depending on the calcination temperature. It could exist as nanoparticles on the outside surface of HMO nanorods for samples calcined at 60 °C, and as Ag atoms intercalated into the tunnels of the HMO structure for samples calcined at 500 °C. NH 3 desorption results showed that intercalation of Ag resulted in stronger Lewis acidic sites on HMO, which DFT computational results suggested to be due to Ag-induced electron redistribution in the HMO framework. Here, the intercalation of Ag atoms also made the HMO more easily reducible by lowering the H 2 reduction temperature from 500 to 200 °C. Consequently, the sample with intercalated Ag was more active for ethanol oxidation to acetaldehyde, achieving nearly 100% conversion of ethanol and acetaldehyde by 360 °C, and acetalization of acetaldehyde with ethanol to produce diethoxyethane selectively, resulting in 93.5% diethoxyethane yield, which was 10% higher than with samples containing Ag nanoparticles on HMO. This study demonstrated a little-studied phenomenon in which a metal alters the catalytic properties of an oxide electronically but not structurally and without direct participation in the reaction.

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

Collar Properties and Measurement Time Confer Minimal Bias Overall on Annual Soil Respiration Estimates in a Global Database

Abstract Measuring the soil‐to‐atmosphere carbon dioxide (CO 2 ) flux (soil respiration, R S ) is important to understanding terrestrial carbon balance and to forecasting climate change. Such measurements are frequently made using measurement collars permanently inserted into the soil surface. However, differences in measurement duration and frequency, as well as collar properties, may lead to biases in the estimation of annual R S . Using a newly updated global R S database (SRDB‐V5), we investigated the annual R S bias associated with five methodological factors: collar height, collar coverage area, collar insertion depth, measurement duration, and measurement frequency. We found that annual R S was negatively correlated with collar insertion depth, consistent with the idea that collar insertion cuts roots and thus reduces R S . Annual R S was also negatively related with collar height and collar coverage area, perhaps because uniform head‐space mixing is difficult to achieve in larger volume chambers; however, these effects were quantitatively small (bias of ~2% to 10% of mean R S ). We found no correlation of measurement duration or measurement frequency with annual R S . These findings suggest that variation in R S methodology generally introduces minimal bias overall. Therefore, compilations of minimally adjusted annual R S measurements provide a reliable resource for synthesis studies, global annual R S modeling, and investigation of how soil carbon responds to climate change.

Jian, Jinshi↗
DOE OSTI2021

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native V N N B defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.

Chemistry↗
DOE OSTI2021

Emergent properties at oxide interfaces controlled by ferroelectric polarization

Abstract Ferroelectric materials are characterized by the spontaneous polarization switchable by the applied fields, which can act as a “gate” to control various properties of ferroelectric/insulator interfaces. Here we review the recent studies on the modulation of oxide hetero-/homo-interfaces by ferroelectric polarization. We discuss the potential applications of recently developed four-dimensional scanning transmission electron microscopy and how it can provide insights into the fundamental understanding of ferroelectric polarization-induced phenomena and stimulate future computational studies. Finally, we give the outlook for the potentials, the challenges, and the opportunities for the contribution of materials computation to future progress in the area.

Chemistry↗
DOE OSTI2025

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Evaluating the effects of structural disorder on the magnetic properties of Nd 2 Zr 2 O 7

Motivated by the variation in reported lattice parameters of floating-zone-grown Nd 2 Zr 2 O 7 crystals, we have performed a detailed study of the relationship between synthesis environment, structural disorder, and magnetic properties. Using a combination of polycrystalline standards, electron-probe microanalysis, and scattering techniques, we show that crystals grown under atmospheric conditions have a reduced lattice parameter relative to pristine polycrystalline powders due to occupation of the Nd site by excess Zr (i.e., negative stuffing). In contrast, crystals grown under high-pressure Ar are nearly stoichiometric with an average lattice parameter approaching the polycrystalline value. While minimal disorder of the oxygen sublattices is observed on the scale of the average structure, neutron pair-distribution function analysis indicates a highly local disorder of the oxygen coordination, which is only weakly dependent on growth environment. Most importantly, our magnetization, heat capacity, and single-crystal neutron scattering data show that the magnetic properties of crystals grown under high-pressure Ar match closely with those of stoichiometric powders. Neutron scattering measurements reveal that the signature of magnetic moment fragmentation—the coexistence of all-in-all-out (AIAO) magnetic Bragg peaks and diffuse pinch-point scattering due to spin-ice correlations–persists in these nearly stoichiometric crystals. However, in addition to an increased AIAO transition temperature, the diffuse signal is seemingly stabilized and remains nearly unchanged upon warming to 800 mK. This behavior indicates that both the AIAO magnetic order and spin-ice correlations are sensitive to deviations of the Nd stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Mg Content in Melt-Spun Mn–Bi–Mg–Sb–In Alloys on the Structure and Properties of Field-Annealed Magnets

Mn-Bi alloys modified with Mg and other elements were recently developed into promising rare-earth-free permanent magnets through successive melt-spinning, warm compaction, and short magnetic-field annealing. This letter reports herein on the crystal structures, texture, and magnetic properties observed in Mn 50 Bi 49-x Mg x Sb 0.5 In 0.5 alloys (x = 0, 1.5, 3.0, 4.5) throughout these processing steps. The Mg substitution favors MnBi-based intermetallic phases over the Bi- and Mn-based solid solutions and the stable α intermetallic phase over the metastable β' intermetallic phase. Magnesium increases the c/a ratio of the α phase lattice parameters for all studied x values and it increases the degree of the field-annealing-induced texture for x ≤ 3. The effect of Mg on coercivity is explained as combination of a positive one via the α phase magnetocrystalline anisotropy and a negative one via the development of texture. The effect of the substitution on the maximum energy product additionally involves the decreasing density of the alloys; the optimum x is found to be ≈3. Additionally reported are the thermal properties of selected alloys. The mechanism of field-annealing effect on the coercivity is briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Melting rate correlation with batch properties and melter operating conditions during conversion of nuclear waste melter feeds to glasses

The rate of conversion of nuclear waste melter feed to glass is affected by the selection of melter feed materials and by melter design and operation. The melting rate correlation (MRC) is an equation that relates the glass production rate with two types of variables: (1) feed and melt properties: conversion heat, cold-cap bottom temperature, and glass melt viscosity; and (2) melter design and operation parameters: melter geometry, melter operating temperature, and gas bubbling rate. The MRC shows good agreement for an extended melting-rate data set of high-level waste (HLW) melter feeds and a data set generated for low-activity waste (LAW) melter feeds. Laboratory observation of heated melter feed samples is often used to assess the cold-cap bottom temperature of HLW melter feeds (moderately foaming feeds), but this technique appears inadequate for LAW melter feeds (vigorously foaming feeds). For LAW feeds, an adequate assessment of the cold-cap bottom temperature was achieved using evolved gas analysis, which allows identification of the collapse of primary foam for oxidized feeds. This assessment shows that the cold-cap bottom temperature for vigorously foaming LAW feeds is higher than that for moderately foaming HLW feeds. When the results of MRC are compared, LAW feeds are generally less sensitive to the bubbling rate and melt viscosity, and more sensitive to the cold-cap bottom temperature than HLW feeds. The MRC qualifies as a promising tool to support the selection of melter feed materials and melter operating conditions, which is determined from expensive independent scaled melter experiments, and sophisticated mathematical models.

Lee, Seung Min↗
DOE OSTI2024

Site‐selective fluorescence and spectroscopic properties of Yb‐doped lanthanum titanate glasses

Abstract Ytterbium‐doped lanthanum titanate glasses were prepared by levitation melting for the detailed characterization of the spectroscopic properties in the rare‐earth titanate glass host. Low‐temperature fluorescence spectroscopy reveals distinct site‐selectivity in both static and lifetime fluorescence measurements suggesting an absence of clustering as well as significant variation of local ytterbium environments. Typical site‐selectivity behavior of a shrinking Stark manifold with lower excitation energy is observed. At 77 K, both the mean emission frequency and the fluorescence lifetime initially increase as the excitation energy decreases from about 11100 to 10750 and then slightly decrease at lower excitation energy. Temperature‐dependent lifetime measurements between 77 and 420 K show a decreasing lifetime with increasing temperature and are well described by a two‐level thermal activation model. The temperature‐dependent fluorescence spectroscopy coupled with a room temperature white light absorption measurement allow the determination of the Stark energy levels of in lanthanum titanate glass as well as the calculation of the laser cross‐sections.

Materials Science↗
DOE OSTI2025

Real time computations of cryogenic He properties

The Fermilab PIP-II (proton improvement plan - II) project is being constructed at Fermilab to deliver $800\,MeV$ protons of $>1\,MW$ beam power to replace the present LINAC and provide protons to the remainder of the existing accelerator complex. The new LINAC consists of a warm front end, 23 superconducting RF cryomodules, and a beam transfer line to the existing complex. The cryomodules (CMs) are to be tested at Fermilab's CryoModule Test Facility (CMTF).An important measurement in cryogenic testing is the heat load of each CM. Traditionally, at Fermilab, these measurements were made collecting archived data offline and analyzing it. The new control system for PIP-II is being developed with the EPICS (Experimental Physics and Industrial Control System) framework, which allows us to compute the heat load in real time using the HePak library.We are exploring other $He$ properties, such as flow, where flow meters are not available, which can also be calculated in real time and fed back to the cryogenics engineers.This paper details the real time heat load calculation and $He$ flow software developed for CM testing at CMTF, as well as the first results from the prototype HB650 CM. Future plans for 2-phase $LHe$ flow will also be outlined.

Hanlet, Pierrick [Fermilab]↗
DOE OSTI2023

Developing Methods to Assess Changes in Mechanical Properties of Shale Modified by Engineered Mineral Precipitation

Fractures in subsurface shale formations serve multiple purposes, for example, in the recovery of resources in hydraulic fracturing or as potential harmful leakage passages through caprocks that may contribute undesired fluids to the atmosphere or functional groundwater aquifers. A proposed method to seal or influence fracture properties is Ureolysis-Induced Calcium Carbonate Precipitation (UICP), a bio-mineralization technology driven by the enzymatic hydrolysis of urea, resulting in the formation of calcium carbonate. The resulting calcium carbonate can bridge the gaps in fractured shale and reduce fluid flow through fractures. This study represents the first step toward determining the influence of UICP treatment on shale material and its subsequent mechanical strength properties. The goal of this preliminary work is twofold: first, we aim to identify a method to test tensile strength along a core axis and second, we seek to assess the effect of temperature on the tensile strength of intact, unfractured shale cores (2.54 cm (1 in) diameter, 5.08 cm (2 in) long for comparison with future fractured and UICP-treated cores. A modified Brazilian indirect tensile strength test successfully measured splitting tensile strength of shale cores from Eagle Ford and Wolfcamp formations at room temperature and 60°C.

clastic rock↗
DOE OSTI2020

Printing 2D Conjugated Polymer Monolayers and Their Distinct Electronic Properties

Abstract Recently, 2D monolayer films of conjugated polymers have gained increasing attention owing to the preeminence of 2D inorganic films that exhibit unique optoelectronic and mechanical properties compared to their bulk analogs. Despite numerous efforts, crystallization of semiconducting polymers into highly ordered 2D monolayer films still remains challenging. Herein, a dynamic‐template‐assisted meniscus‐guided coating is utilized to fabricate continuous, highly ordered 2D monolayer films of conjugated polymers over a centimeter scale with enhanced backbone π–π stacking. In contrast, monolayer films printed on solid substrates confer upon the 1D fiber networks strong alkyl side‐chain stacking at the expense of backbone packing. From single‐layers to multilayers, the polymer π‐stacks change from edge‐on to bimodal orientation as the film thickness reaches ≈20 nm. Spectroscopic and cyclic voltammetry analysis reveals an abrupt increase in J‐aggregation and absorption coefficient and a decrease in bandgap and highest occupied molecular orbital level until critical thickness, possibly arising from the straightened polymer backbone. This is corroborated by an abrupt increase in hole mobility with film thickness, reaching a maximum of 0.7 cm 2 V −1 s −1 near the critical thickness. Finally, fabrication of chemical sensors incorporating polymer films of various thicknesses is demonstrated, and an ultrahigh sensitivity of the ≈7 nm thick ultrathin film (bilayers) to 1 ppb ammonia is shown.

Kafle, Prapti↗