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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Synthesis of gadolinium carbonate-conjugated-poly(ethylene)glycol (Gd{sub 2}(CO{sub 3}){sub 3}@PEG) particles via a modified solvothermal method

PEGylated gadolinium carbonate ((Gd{sub 2}(CO{sub 3}){sub 3})@PEG) powder was successfully synthesized by a modified solvothermal method. The synthesized products were characterized by means of X-ray diffraction (XRD), Fourier Transform Infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and Energy Dispersive X-ray Spectroscopy (EDS). A systematic change in the chemical surface composition, crystallinity and size properties of the Gd{sub 2}(CO{sub 3}){sub 3}@PEG particles was observed by increasing the reaction time at 5 hours, 7 hours, and 8 hours. The corresponding XRD patterns showed that the Gd{sub 2}(CO{sub 3}){sub 3} particles had hexagonal symmetry (JCPDS No. 37-0559) with a crystallite size of 3.5, 2.9, and 4.6 nm. FTIR spectra showed that the Gd{sub 2}(CO{sub 3}){sub 3})@PEG particles were formed with the PEG as carbonyl and hydroxyl group attached to the surface. SEM analysis showed that the Gd{sub 2}(CO{sub 3}){sub 3})@PEG particles had a flake-like morphology of homogeneous sized particles and agglomerates. EDS analysis confirmed the presence of constituent Gd{sub 2}(CO{sub 3}){sub 3} elements.

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

Statistical effects related to low numbers of reacting molecules analyzed for a reversible association reaction A + B = C in ideally dispersed systems: An apparent violation of the law of mass action

Theoretical analysis and computer simulations (Monte Carlo and numerical integration of differential equations) show that the statistical effect of a small number of reacting molecules depends on a way the molecules are distributed among the small volume nano-reactors (droplets in this study). A simple reversible association A + B = C was chosen as a model reaction, enabling to observe both thermodynamic (apparent equilibrium constant) and kinetic effects of a small number of reactant molecules. When substrates are distributed uniformly among droplets, all containing the same equal number of substrate molecules, the apparent equilibrium constant of the association is higher than the chemical one (observed in a macroscopic—large volume system). The average rate of the association, being initially independent of the numbers of molecules, becomes (at higher conversions) higher than that in a macroscopic system: the lower the number of substrate molecules in a droplet, the higher is the rate. This results in the correspondingly higher apparent equilibrium constant. A quite opposite behavior is observed when reactant molecules are distributed randomly among droplets: the apparent association rate and equilibrium constants are lower than those observed in large volume systems, being the lower, the lower is the average number of reacting molecules in a droplet. The random distribution of reactant molecules corresponds to ideal (equal sizes of droplets) dispersing of a reaction mixture. Our simulations have shown that when the equilibrated large volume system is dispersed, the resulting droplet system is already at equilibrium and no changes of proportions of droplets differing in reactant compositions can be observed upon prolongation of the reaction time.

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

Effect of silver on the shape of palladium nanoparticles

We report a facile route to prepare palladium-silver nanoparticles at considerably low temperature. First the controlled synthesis of palladium nanoparticles was performed via reduction of sodium tetrachloropalladate (II) in ethylene glycol in the presence of PVP(polyvinylpyrrolidone) as capping agent. The reaction was carried out at three different temperatures-80°C, 100°C and 120°C for one hour. Short reaction time and low synthesis temperature adds advantage to this method over others. Formed palladium nanoparticles were nearly spherical with the average particle size of 7.5±0.5 nm, 9.5±0.5 nm and 10.5±0.5 nm at 80°C, 100°C and 120°C respectively. Secondly, the palladium-silver nanoparticles were prepared by the simultaneous reduction of palladium and silver from their respective precursors in ethylene glycol at 100°C (optimized temperature). The shape and size distribution was studied by TEM (Transmission Electron Microscopy). The role of silver in transforming the shape of palladium nanoparticles from spherical to triangular has been discussed. Spherical symmetry of palladium nanoparticles is disturbed by the interaction of silver ions on the crystal facets of palladium nanoparticles. From UV-vis spectra, the absorption maxima of palladium nanoparticles at 205 nm and absorption maxima of palladium-silver nanoparticles at 272 nm revealed the partial evidence of their formation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

PLA recycling by hydrolysis at high temperature

In this work the process of PLA hydrolysis at high temperature was studied, in order to evaluate the possibility of chemical recycling of this polymer bio-based. In particular, the possibility to obtain the monomer of lactic acid from PLA degradation was investigated. The results of some preliminary tests, performed in a laboratory batch reactor at high temperature, are presented: the experimental results show that the complete degradation of PLA can be obtained in relatively low reaction times.

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

Optimal nitrogen and phosphorus codoping carbon dots towards white light-emitting device

Through a one-step fast microwave-assisted approach, nitrogen and phosphorus co-doped carbon dots (N,P-CDs) were synthesized using ammonium citrate (AC) as a carbon source and phosphates as additive reagent. Under the condition of an optimal reaction time of 140 s, the influence of additive with different N and P content on fluorescent performance of N,P-CDs was further explored. It was concluded that high nitrogen content and moderate phosphorus content are necessary for obtaining high quantum yield (QY) N,P-CDs, among which the TAP-CDs (CDs synthesized using ammonium phosphate as additive reagent) show high quantum yield (QY) of 62% and red-green-blue (RGB) spectral composition of 51.67%. Besides, the TAP-CDs exhibit satisfying thermal stability within 180 °C. By virtue of good optical and thermal properties of TAP-CDs, a white light-emitting device (LED) was fabricated by combining ultraviolet chip with TAP-CDs as phosphor. The white LED emits bright warm-white light with the CIE chromaticity coordinate of (0.38, 0.35) and the corresponding color temperature (CCT) of 4450 K, indicating the potential of TAP-CDs phosphor in white LED.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A generalization of the shock invariant relationship

Shock invariant relationship, which was conceived for inert shock waves to derive the 4th power relationship between shock pressure and maximum strain rate, is generalized for reactive shock waves such as Chapman–Jouget detonation and shock-induced vaporization. The generalization, based on the first-order reaction models, is a power function relationship between overall dissipated energy (Δe dis ) and reaction time Δτ such that Δe dis Δτ 1/α = constant, where the power coefficient α is found to be in the range of 2/3–4. Experimental data, though scarce, are consistent with the generalization. Implication of the generalization for inert shocks is also considered and suggests a broad range of the 4th power coefficient including an inequality equation that constrains the shock and particle velocity relationship.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Deconstructing dynamics of symmetry breaking

The Kibble–Zurek mechanism (KZM) successfully predicts the density of topological defects deposited by the phase transitions, but it is not clear why. Its key conjecture is that, near the critical point of the second-order phase transition, critical slowing down will result in a period when the system is too sluggish to follow the potential that is changing faster than its reaction time. The correlation length at the freeze-out instant $\hat{t}$ when the order parameter catches up with the posttransition broken symmetry configuration is then decisive, determining when the mosaic of broken symmetry domains locks in topological defects. To understand why the KZM works so well, we analyze the Landau–Ginzburg model and show why temporal evolution of the order parameter plays such a key role. In conclusion, the analytical solutions we obtain suggest experimentally accessible observables that can shed light on symmetry-breaking dynamics while testing the conjecture on which the KZM is based.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

CADIS and FW-CADIS Variance Reduction in Gamma Transport for Predicting Prompt Forensics Signatures

The goal of prompt nuclear forensics is to determine the characteristics of a nuclear detonation based on the signatures available almost immediately after the explosion. An important characteristic is the reaction time history (RTH), a measure of the device’s rate of neutron multiplication. The RTH can be estimated by observation of the gamma radiation emitted from the detonation, which can be detected directly or observed indirectly as Teller light. Gamma transport simulations used to predict these radiation fields are often modeled stochastically using the Monte Carlo N-Particle (MCNP) code, which can be a computationally demanding task due to the number of particle histories needed to achieve statistical convergence. In an attempt to improve the efficiency of these calculations, we evaluate two variance reduction techniques: Consistent Adjoint-Driven Importance Sampling (CADIS) and Forward-Weighted Consistent Adjoint-Driven Importance Sampling (FW-CADIS). These methods use a deterministically calculated adjoint flux to create weight windows and source biasing that guide MCNP sampling. We study the utility of CADIS and FW-CADIS for their use in MCNP gamma transport for nuclear forensics prediction simulations. Furthermore, the results demonstrate that both CADIS and FW-CADIS improve the accuracy for forensics-focused simulations, with CADIS being most beneficial in direct detection and FW-CADIS being ideal for computing a global Teller light source.

CADIS↗
DOE OSTI2015

Optimization of a Non-arsenic Iron-based Superconductor for Wire Fabrication

Here we report on the optimization of synthesis of iron selenide-based superconducting powders and the fabrication of selenide-based wire. The powders were synthesized by an ammonothermal method, whereby Ba is intercalated between FeSe layers to produce Ba x (NH 3 ) y Fe 2 Se 2 , with tetragonal structure similar to AFe 2 X 2 (X: As, Se), '122', superconductors. The optimal T c (up to 38 K) and Meissner and shielding superconducting fractions are obtained from the shortest reaction time (t) of reactants in liquid ammonia (30 min). With the increase of t, a second crystalline 122 phase, with a smaller unit cell, emerges. A small amount of NH 3 is released from the structure above ~200 °C, which results in loss of superconductivity. However, in the confined space of niobium/Monel tubing, results indicate there is enough pressure for some of NH 3 to remain in the crystal lattice, and thermal annealing can be performed at temperatures of up to 780 °C, increasing wire density and yielded a reasonable T c ≈ 16 K. Here, we report of the first successful wire fabrication of non-arsenic high-T c iron-based superconductor. We find that although bulk materials are estimated to carry critical current densities >100 kA cm ₋2 (4 K, self-field), the current transport within wires need to be optimized (J c ~ 1 kA cm ₋2 ).

36 MATERIALS SCIENCE↗
DOE OSTI2016

Efficient and selective degradation of polyethylenes into liquid fuels and waxes under mild conditions

Polyethylene (PE) is the largest-volume synthetic polymer, and its chemical inertness makes its degradation by low-energy processes a challenging problem. We report a tandem catalytic cross alkane metathesis method for highly efficient degradation of polyethylenes under mild conditions. With the use of widely available, low-value, short alkanes (for example, petroleum ethers) as cross metathesis partners, different types of polyethylenes with various molecular weights undergo complete conversion into useful liquid fuels and waxes. Furthermore, this method shows excellent selectivity for linear alkane formation, and the degradation product distribution (liquid fuels versus waxes) can be controlled by the catalyst structure and reaction time. In addition, the catalysts are compatible with various polyolefin additives; therefore, common plastic wastes, such as post consumer polyethylene bottles, bags, and films could be converted into valuable chemical feedstocks without any pretreatment.

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

Synthesis of site-specific antibody-drug conjugates by ADP-ribosyl cyclases

Most of the current antibody-drug conjugates (ADCs) in clinic are heterogeneous mixtures. To produce homogeneous ADCs, established procedures often require multiple steps or long reaction times. The introduced mutations or foreign sequences may cause high immunogenicity. Here, we explore a new concept of transforming CD38 enzymatic activity into a facile approach for generating site-specific ADCs. This was achieved through coupling bifunctional antibody-CD38 fusion proteins with designer dinucleotide-based covalent inhibitors with stably attached payloads. The resulting adenosine diphosphate–ribosyl cyclase–enabled ADC (ARC-ADC) with a drug-to-antibody ratio of 2 could be rapidly generated through single-step conjugation. The generated ARC-ADC targeting human epidermal growth factor receptor 2 (HER2) displays excellent stability and potency against HER2-positive breast cancer both in vitro and in vivo. This proof-of-concept study demonstrates a new strategy for production of site-specific ADCs. It may provide a general approach for the development of a novel class of ADCs with potentially enhanced properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Simultaneous upgrading of biomass-derived sugars to HMF/furfural via enzymatically isomerized ketose intermediates

Abstract Background Recently, exploring fermentative or chemical pathways that convert biomass-derived sugars to fuels/chemicals has attracted a lot of interest from many researchers. We are investigating a hydrocarbon pathway from mixed sugars via 5-hydroxymethyl furfural (HMF) and furfural intermediates. To achieve this goal, we must first convert glucose and xylose to HMF and furfural in favorable yields. Current processes to produce HMF/furfural generally involve the use of acid catalysts in biphasic systems or solvents such as ionic liquids. However, the yield from transforming glucose to HMF is lower than the yield of furfural from xylose. Results In this study, we present an efficient chemical pathway simultaneously transforming glucose and xylose to HMF and furfural via ketose intermediates, i.e., fructose and xylulose, which were generated from glucose and xylose via enzymatic isomerization. In the enzymatic isomerization, by adding sodium borate to complex with the ketoses, xylose conversion reached equilibrium after 2 h with a conversion of 91% and glucose conversion reached 84% after 4 h. By enzymatically isomerizing the aldoses to ketoses, the following dehydration reactions to HMF and furfural could be performed at low process temperatures (i.e., 110–120 °C) minimizing the side reactions of the sugars and limiting the degradation of furfurals to humins and carboxylic acids. At 120 °C, pH 0.5, and 15 min reaction time, mixed ketose sugars were converted to HMF and furfural in yields of 77% and 96%, respectively (based on starting aldose concentrations). Conclusion Taken together, our results demonstrate that this combined biological and chemical process could be an effective pathway to simultaneously convert biomass-derived glucose and xylose to HMF and furfural, for use as intermediates in the production of hydrocarbons.

09 BIOMASS FUELS↗
DOE OSTI2021

Data for Hydrothermal Pretreatment for Valorization of Genetically Engineered Bioenergy Crop for Lipid and Cellulosic Sugar Recovery

Lipids accumulated in the vegetative tissues of cellulosic feedstocks can be a potential raw material for biodiesel and bioethanol production. In this work, bagasse of genetically engineered sorghum was subjected to liquid hot-water pretreatment at 170, 180, and 190 °C for different reaction time. Under the optimal pretreatment condition (170 °C, 20 min), the residue was enriched in glucan (57.39 ± 2.63 % w/w) and xylan (13.38 ± 0.49 % w/w). The total lipid content of the pretreated residue was 6.81% w/w, similar to that observed in untreated bagasse (6.30% w/w). Pretreatment improved the enzymatic digestibility of bagasse, allowing a recovery of 79% w/w and 86% w/w of glucose and xylose, respectively. The pretreatment and enzymatic saccharification resulted in a 2-fold increase in total lipid in enzymatic residue compared to the original bagasse. Thus, pretreatment and enzymatic hydrolysis enabled high sugar recovery while concentrating triglycerides and free fatty acids in the residue.

Conversion↗
DOE OSTI2017

Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89

The development of bifunctional chelators (BFCs) for zirconium-89 immuno-PET applications is an area of active research. We report the synthesis and evaluation of octadentate hydroxyisophthalamide ligands (1 and 2) as zirconium-89 chelators. And while both radiometal complexes could be prepared quantitatively and with excellent specific activity, preparation of 89 Zr-1 required elevated temperature and an increased reaction time. 89 Zr-1 was more stable than 89 Zr-2 when challenged in vitro by excess DTPA or serum proteins and in vivo during acute biodistribution studies. The differences in radiometal complex stability arise from structural changes between the two ligand systems, and suggest further ligand optimization is necessary to enhance 89 Zr chelation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Meteorological Conditions and Atmospheric Components Concentration in Urban Sites in Knoxville, USA. 2024

This dataset, which contains five csv files, reports several meteorological conditions such as temperature, wind speed, solar radiation, and net radiation measured in Cumberland Estates Park (CEP) and Socially Equal Energy Efficient Development (SEEED) sites in Knoxville, Tennessee, USA. Also, hourly concentration of particulate matter (PM) with different aerodynamic diameter and inorganic gases such as ozone and nitrogen dioxide measured in the two are included in this dataset. The concentrations of PM and inorganic gases were monitored using the MODULAIR, a low-cost sensor equipped with a solar power module. The measurement of the concentration of biogenic and anthropogenic volatile organic compounds (VOCs) of the two sites was determined using a High-Resolution Proton Transfer Reaction Time of Flight Mass Spectrometer (PTR-ToF-MS). The VOCs were collected using miniature canister (400 mL) equipped with female RAVEqc valve to 1/4” male compression fitting and an integrated passive air sampling kit. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Liquid CO 2 /Coal Slurry for Feeding Low Rank Coal to Gasifiers

This study investigates the practicality of using a liquid CO 2 /coal slurry preparation and feed system for the E-Gas™ gasifier in an integrated gasification combined cycle (IGCC) electric power generation plant configuration. Liquid CO 2 has several property differences from water that make it attractive for the coal slurries used in coal gasification-based power plants. First, the viscosity of liquid CO 2 is much lower than water. This means it should take less energy to pump liquid CO 2 through a pipe compared to water. This also means that a higher solids concentration can be fed to the gasifier, which should decrease the heat requirement needed to vaporize the slurry. Second, the heat of vaporization of liquid CO 2 is about 80% lower than water. This means that less heat from the gasification reactions is needed to vaporize the slurry. This should result in less oxygen needed to achieve a given gasifier temperature. And third, the surface tension of liquid CO 2 is about 2 orders of magnitude lower than water, which should result in finer atomization of the liquid CO 2 slurry, faster reaction times between the oxygen and coal particles, and better carbon conversion at the same gasifier temperature. EPRI and others have recognized the potential that liquid CO 2 has in improving the performance of an IGCC plant and have previously conducted systemslevel analyses to evaluate this concept. These past studies have shown that a significant increase in IGCC performance can be achieved with liquid CO 2 over water with certain gasifiers. Although these previous analyses had produced some positive results, they were still based on various assumptions for liquid CO 2 /coal slurry properties.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2019

Thermal Analysis of Simulated Nitrate Salt and sWheat Scoop ® Mixtures

The Department of Energy (DOE) Environmental Management Los Alamos Field Office (EM-LA) is examining options for managing its transuranic (TRU) waste currently in interim storage at the Waste Control Specialists LLC (WCS) facility located near Andrews, Texas. As part of this examination, a Draft Engineering Evaluation and Initial Feasibility Study, collectively referred to as the Feasibility Study, is being implemented to investigate the feasibility of different options and methodologies for preparing the waste for transport and disposal at the Waste Isolation Pilot Plant (WIPP). To support the needs identified in the Feasibility Study, the Savannah River National Laboratory (SRNL) has been requested to pursue the characterization and assess the classification of inappropriately treated Remediated Nitrate Salt (RNS) wastes generated at the Los Alamos National Laboratory (LANL). Previous results from experimentation conducted at SRNL showed that both reaction time and water content had an observable effect on the exothermicity of a remediated waste surrogate under conditions mimicking the SW-846 Method 1050 test for spontaneous combustion. To further elucidate parameters that may contribute to the propensity for spontaneous combustion, SRNL designed and performed additional benchscale testing on simulated wastes targeting the compositions of six remediated drums of similar material previously sampled and characterized at LANL. Differential scanning calorimetry analysis displayed a general decrease in reactivity with increasing age and triethanolamine addition. Review of heat generation data versus analyzed compositions indicate that regardless of salt composition, water content, or age, no substantial combustion was witnessed for any mixture tested that contained at least 50 wt% of organic material.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗