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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The carboxylation status of osteocalcin has important consequences for its structure and dynamics

The carboxylation status of Osteocalcin (Ocn) not only influences formation and structure in bones but also has important endocrine functions affecting energy metabolism and expenditure. In this study, the role of γ-carboxylation of the glutamate residues in the structure-dynamics-function relationship in Ocn is investigated. Three forms of Ocn, differentially carboxylated at the Glu-17, 21 and 24 residues, along with a mutated form of Ocn carrying Glu/Ala mutations, are modeled and simulated using molecular dynamics (MD) simulation in the presence of calcium ions. Characterization of the global conformational dynamics of Ocn, described in terms of the orientational variations within its 3-helical domain, highlights large structural variations in the non-carboxylated osteocalcin (nOcn). The bi-carboxylated Ocn (bOcn) and tri-carboxylated (tOcn) species, in contrast, display relatively rigid tertiary structures, with the dynamics of most regions strongly correlated. Radial distribution functions calculated for both bOcn and tOcn show long-range ordering of the calcium ion distribution around the carboxylated glutamate (γGlu) residues, likely playing an important role in promoting stability of these Ocns. Additionally, the same calcium ions are observed to coordinate with neighboring γGlu, better shielding their negative charges and in turn stabilizing these systems more than do the singly coordinating calcium ions observed in the case of nOcn. bOcn is also found to exhibit a more helical C-terminal structure, that has been shown to activate its cellular receptor GPRC6A, highlighting the allosteric role of Ocn carboxylation in modulating the stability and binding potential of the active C-terminal. Furthermore, the carboxylation status of Ocn as well and its calcium coordination appear to have a direct influence on Ocn structure and dynamics, possibly leading to the known differences in Ocn biological function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Chemistry of the calcite/water interface: Influence of sulfate ions and consequences in terms of cohesion forces

Calcite suspensions are used to mimic the behavior of more complex cementitious systems. Therefore the characterization of calcite–water interface in strong alkaline conditions, through ionic adsorption, electrokinetic measurements, static rheology and atomic force microscopy is a prerequisite. Calcium, a potential determining ion for calcite, adsorbs specifically onto the weakly positively charged calcite surface in water. This leads to an increase of the repulsive electric double layer force and thus weakens the particle cohesion. Sulfate adsorption, made at constant calcium concentration and ionic strength, significantly increases the attractive interactions between the calcite particles despite its very low adsorption. This is attributed to a lowering of the electrostatic repulsion in connection with the evolution of the zeta potential. The linear relationship found between the yield stress and ζ{sup 2} proves that the classical DLVO theory applies for these systems, contrary to what was previously observed with C–S–H particles under the same conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Energy and environmental consequences of a cool pavement campaign

Raising the albedo (solar reflectance) of streets can lower outside air temperature, reduce building energy use, and improve air quality in cities. However, the production and installation of pavement maintenance and rehabilitation treatments with enhanced albedo (“cool” pavements) may entail more or less energy consumption and carbon emission than that of less-reflective treatments. We developed several case studies in which a cool surface treatment is substituted for a more typical treatment (that is, a cool technology is selected instead of a more typical technology). We then assessed over a 50-year analysis period the changes in primary energy demand (PED, excluding feedstock energy) and global warming potential (GWP, meaning carbon dioxide equivalent) in Los Angeles and Fresno, California. The analysis considers two stages of the pavement life cycle: materials and construction (MAC), comprising material production, transport, and construction; and use, scoped as the influence of pavement albedo on cooling, heating, and lighting energy consumption in buildings. In Los Angeles, substituting a styrene acrylate reflective coating or a chip seal for a slurry seal in routine maintenance, or a bonded concrete overlay on asphalt (BCOA) without supplementary cementitious materials (SCM) for mill-and-fill asphalt concrete in conventional or long-life rehabilitation, induced MAC-stage PED and GWP penalties that substantially exceeded use-stage savings, primarily due to material production. Modified rehabilitation cases in which SCM comprised 21% to 50% of the BCOA's total cementitious content by mass (portland cement + SCM) yielded smaller total (MAC + use) PED and GWP penalties, or even total PED and GWP savings. Trends in Fresno were similar, with some differences in GWP outcomes that result from Fresno's longer heating season. The modified rehabilitation cases using BCOA with high SCM content yielded total GWP savings in each city; all other cases yielded total GWP penalties. Here, the magnitude of the one-time GWP offset offered by global cooling from the increased albedo itself always, and sometimes greatly, exceeded the 50-year total GWP penalty or savings. In Los Angeles, the annual building conditioning (cooling + heating) PED and energy cost savings intensities yielded by cool pavements were each about an order of magnitude smaller than the corresponding savings from cool roofs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Selenium contamination, consequences and remediation techniques in water and soils: A review

Highlights: • Se contamination in environment emerged as a serious threat. • Se causes various several fatal diseases in human beings and animals. • Various treatment techniques for Se removal from water and soil are reviewed. • Adsorption and membrane separation are seemed to be suitable on a commercial scale. • The knowledge gaps to be addressed are proposed. Selenium (Se) contamination in surface and ground water in numerous river basins has become a critical problem worldwide in recent years. The exposure to Se, either direct consumption of Se or indirectly may be fatal to the human health because of its toxicity. The review begins with an introduction of Se chemistry, distribution and health threats, which are essential to the remediation techniques. Then, the review provides the recent and common removal techniques for Se, including reduction techniques, phytoremediation, bioremediation, coagulation-flocculation, electrocoagulation (EC), electrochemical methods, adsorption, coprecipitation, electrokinetics, membrance technology, and chemical precipitation. Removal techniques concentrate on the advantages, drawbacks and the recent achievements of each technique. The review also takes an overall consideration of experimental conditions, comparison criteria and economic aspects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Decontamination of urban surfaces contaminated with radioactive materials and consequent onsite recycling of the waste water

Enhancing rapid remediation strategies is paramount for recovery after a large-scale nuclear contamination event in an urban environment. Some current strategies recommend use of readily available equipment, materials, and facilities to expedite recovery. For example, applying pressurized water to contaminated surfaces may effectively remove radioactive contamination. In this study, a commercial power washer removes soluble forms of 152 Eu 3 + , 85 Sr 2 + , and 137 Cs + contamination from common porous building materials, and computer simulations characterize the recycling of the resultant contaminated wash water. Pressure washing the porous building materials under spray conditions typical with do-it-yourself units improved decontamination factors (DFs) for 152 Eu compared to low-pressure application of tap water (majority of two-tailed t-test p-values < 0.1), but pressure did not improve DFs for 137 Cs or 85 Sr. For both pressurized and low-pressure applications, adding potassium ions (K + ) to promote ion exchange reactions produced significantly higher DFs for tested radionuclides on asphalt, brick, and concrete. The resultant contaminated wash water can be processed through self-prepared chemical filtration beds of clay and sand. Modeled in a prior study, the beds yielded linear trends (R 2 > 0.98) in sensitivity analyses between most bed configuration variables and bed performance variables, permitting flexible ad-hoc bed design. The experimental and simulation results led to estimates of the remediation rate and waste generated after cleaning 250 m 2 of cesium-contaminated concrete from the combined deployment of a power washer and two different mobile treatment beds. Furthermore, the first treatment bed was designed to reduce treatment time and processed 1900 L of wash solution in 70 min using 880 kg of clay/sand infill material. Designed to reduce the solid waste generated, the second bed processed the same solution volume in 1040 min (17 h) using 170 kg of clay/sand infill material. The results of this analysis warrant further investigation of power washing with recycled salt solution as an effective rapid decontamination method with manageable waste.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Dosimetric and Radiobiological Consequences of Computed Tomography–Guided Adaptive Strategies for Intensity Modulated Radiation Therapy of the Prostate

Purpose: To examine a range of scenarios for image-guided adaptive radiation therapy of prostate cancer, including different schedules for megavoltage CT imaging, patient repositioning, and dose replanning. Methods and Materials: We simulated multifraction dose distributions with deformable registration using 35 sets of megavoltage CT scans of 13 patients. We computed cumulative dose–volume histograms, from which tumor control probabilities and normal tissue complication probabilities (NTCPs) for rectum were calculated. Five-field intensity modulated radiation therapy (IMRT) with 18-MV x-rays was planned to achieve an isocentric dose of 76 Gy to the clinical target volume (CTV). The differences between D{sub 95}, tumor control probability, V{sub 70Gy}, and NTCP for rectum, for accumulated versus planned dose distributions, were compared for different target volume sizes, margins, and adaptive strategies. Results: The CTV D{sub 95} for IMRT treatment plans, averaged over 13 patients, was 75.2 Gy. Using the largest CTV margins (10/7 mm), the D{sub 95} values accumulated over 35 fractions were within 2% of the planned value, regardless of the adaptive strategy used. For tighter margins (5 mm), the average D{sub 95} values dropped to approximately 73.0 Gy even with frequent repositioning, and daily replanning was necessary to correct this deficit. When personalized margins were applied to an adaptive CTV derived from the first 6 treatment fractions using the STAPLE (Simultaneous Truth and Performance Level Estimation) algorithm, target coverage could be maintained using a single replan 1 week into therapy. For all approaches, normal tissue parameters (rectum V{sub 70Gy} and NTCP) remained within acceptable limits. Conclusions: The frequency of adaptive interventions depends on the size of the CTV combined with target margins used during IMRT optimization. The application of adaptive target margins (<5 mm) to an adaptive CTV determined 1 week into therapy minimizes the need for subsequent dose replanning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Dosimetric Consequences of Interobserver Variability in Delineating the Organs at Risk in Gynecologic Interstitial Brachytherapy

Purpose: To investigate the dosimetric variability associated with interobserver organ-at-risk delineation differences on computed tomography in patients undergoing gynecologic interstitial brachytherapy. Methods and Materials: The rectum, bladder, and sigmoid of 14 patients treated with gynecologic interstitial brachytherapy were retrospectively contoured by 13 physicians. Geometric variability was calculated using κ statistics, conformity index (CI{sub gen}), and coefficient of variation (CV) of volumes contoured across physicians. Dosimetric variability of the single-fraction D{sub 0.1cc} and D{sub 2cc} was assessed through CV across physicians, and the standard deviation of the total EQD2 (equivalent dose in 2 Gy per fraction) brachytherapy dose (SD{sup TOT}) was calculated. Results: The population mean ± 1 standard deviation of κ, CI{sub gen}, and volume CV were, respectively: 0.77 ± 0.06, 0.70 ± 0.08, and 20% ± 6% for bladder; 0.74 ± 06, 0.67 ± 0.08, and 20% ± 5% for rectum; and 0.33 ± 0.20, 0.26 ± 0.17, and 82% ± 42% for sigmoid. Dosimetric variability was as follows: for bladder, CV = 31% ± 19% (SD{sup TOT} = 72 ± 64 Gy) for D{sub 0.1cc} and CV = 16% ± 10% (SD{sup TOT} = 9 ± 6 Gy) for D{sub 2cc}; for rectum, CV = 11% ± 5% (SD{sup TOT} = 16 ± 17 Gy) for D{sub 0.1cc} and CV = 7% ± 2% (SD{sup TOT} = 4 ± 3 Gy) for D{sub 2cc}; for sigmoid, CV = 39% ± 28% (SD{sup TOT} = 12 ± 18 Gy) for D{sub 0.1cc} and CV = 34% ± 19% (SD{sup TOT} = 4 ± 4 Gy) for D{sub 2cc.} Conclusions: Delineation of bladder and rectum by 13 physicians demonstrated substantial geometric agreement and resulted in good dosimetric agreement for all dose-volume histogram parameters except bladder D{sub 0.1cc.} Small delineation differences in high-dose regions by the posterior bladder wall may explain these results. The delineation of sigmoid showed fair geometric agreement. The higher dosimetric variability for sigmoid compared with rectum and bladder did not correlate with higher variability in the total brachytherapy dose but rather may be due to the sigmoid being positioned in low-dose regions in the cases analyzed in this study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Consequences of product inhibition in the quantification of kinetic parameters

While the potential for product inhibition in catalytic reactions is well known, the impact of neglected inhibition on measured kinetic parameters is often overlooked. The presence of product inhibition, most often caused by the competitive adsorption of products with reactants on catalytic active sites, is difficult to determine a priori for an arbitrary catalytic system. The significance of product inhibition relies on the concentration of the products, their adsorption thermodynamics on catalytically relevant sites, and process parameters such as temperature and pressure. When inhibition is significant, however, apparent activation energies and reaction orders vary from the differential-reactor apparent activation energy by a factor of 1/(1 - δ), where δ is the total inhibition order (e.g., the factor (1 - δ) = 1.6 for a system with product inhibition of -0.6 order). This is illustrated here with the kinetics of NO oxidation over Cu ion clusters (Cu x O y ) in Cu-SSZ-13, for which the product NO 2 inhibits the forward reaction. Furthermore, in the presence of inhibition, when only reactants are fed to a flow reactor or placed in a batch reactor, there is often no practical conversion that is low enough to guarantee differential behavior. Inclusion of products in the feed solves this problem, allowing accurate determination of kinetic parameters such as apparent reaction orders and activation energies. We also demonstrate that evaluation of the necessity of co-feeding products to assure measurement of differential-reactor data in a given catalytic system is straightforward from a plot of the log of the rate (or conversion) versus the log of the space time in a flow reactor or elapsed time in a batch reactor. We encourage inclusion of this test in all kinetic analyses that are reasonably approximated by power law rate expressions.

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

Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H 2 reactions at the H 2 O-Ru(0 0 0 1) interface

Catalytic reactions of biomass-derived phenolics and H 2 occur on transition metal surfaces via competitive C–O cleavage and ring saturation pathways, with both requiring multiple hydrogen addition events before forming their respective rate limiting transition states. These events are markedly affected by solvent chemical identity, with polar protic solvents ionizing hydrogen adatoms (H*) to interfacial protons (H + ) and opening up new catalytic routes. Here, we establish the reaction coordinate space for guaiacol-H 2 reactions on Ru(0 0 0 1) using density functional theory and describe the atomic-scale effect of a polar protic solvent, H 2 O. Coupled H + and H* attack leads to quasi-equilibrated enol and keto intermediates as the precursors for C–O cleavage and ring saturation, respectively. For C–O cleavage, H 2 O solvent enables a lower energy pathway via concomitant transfer of the hydroxyl H + to the methoxy oxygen during C–OCH 3 cleavage, forming a charge separated [Ru(s)–(C 6 H 5 O – )…(H + )…OCH 3 ] transition state and reducing the barrier by up to 0.8 eV as compared to unassisted C–OCH 3 cleavage. For ring saturation, H* attack onto an unsaturated meta carbon is rate limiting with no direct solvent participation, suggesting that protic polar solvents selectively promote the C–O cleavage pathway. Taken together, we show that activating guaiacol for either C–O bond cleavage or ring saturation product formation depends on the reactive hydrogen identity (H* or H + ), enol/keto isomerization equilibrium, and accessibility of the proton assisted Car–OCH 3 cleavage transition state. Here, all such factors are tunable via changes to the solvent or metal identity.

09 BIOMASS FUELS↗
DOE OSTI2018

Interaction of dequalinium chloride with phosphatidylcholine bilayers: A biophysical study with consequences on the development of lipid-based mitochondrial nanomedicines

Dequalinium (DQ) has been proposed as a mitochondrial targeting ligand for nanomedicines, including liposomes, given the implication of these organelles in many diseases. This original study focuses on the interactions of DQ with phosphatidylcholine bilayers during the formation of liposomes. Firstly, PEGylated liposomes suitable for drug delivery were studied and were found to be more stable when made in water than in phosphate-buffered saline, emphasizing the role of electrostatic interactions between positive charges on DQ and the polar head groups of the lipids. To gain more information, differential scanning calorimetry, small- and wide-angle X-ray scattering and diffraction, 31 P and 2 H NMR spectroscopy and freeze-fracture electron microscopy were performed on dimyristoylphosphatidylcholine (DMPC) model membranes in the presence of DQ. This molecule was shown to be located at the level of polar head groups and to induce electrostatic repulsions between adjacent lipid bilayers leading to membrane budding in water. These findings indicate that DQ is not completely inert towards lipid membranes and therefore is not an ideal candidate for encapsulation in liposomes. As a whole, our work stresses the necessity for thorough physico-chemical characterization to better understand the mechanisms underlying the development of nanomedicines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

An evaluation of health risk to the public as a consequence of in situ uranium mining in Wyoming, USA

In the United States there is considerable public concern regarding the health effects of in situ recovery uranium mining. These concerns focus principally on exposure to contaminants mobilized in groundwater by the mining process. However, the risk arising as a result of mining must be viewed in light of the presence of naturally occurring uranium ore and other constituents which comprise a latent hazard. The United States Environmental Protection Agency recently proposed new guidelines for successful restoration of an in situ uranium mine by limiting concentrations of thirteen groundwater constituents: arsenic, barium, cadmium, chromium, lead, mercury, selenium, silver, nitrate (as nitrogen), molybdenum, radium, total uranium, and gross α activity. We investigated the changes occurring to these constituents at an ISR uranium mine in Wyoming, USA by comparing groundwater quality at baseline measurement to that at stability (post-restoration) testing. Of the groundwater constituents considered, only uranium and radium-226 showed significant (p < 0.05) deviation from site-wide baseline conditions in matched-wells. Uranium concentrations increased by a factor of 5.6 (95% CI 3.6–8.9 times greater) while radium-226 decreased by a factor of about one half (95% CI 0.42–0.75 times less). Change in risk was calculated using the RESRAD (onsite) code for an individual exposed as a resident-farmer; total radiation dose to a resident farmer decreased from pre-to post-mining by about 5.2 mSv y –1 . As a result, higher concentrations of uranium correspond to increased biomarkers of nephrotoxicity, however the clinical significance of this increase is unclear.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Reduced grain boundary energies in rare-earth doped MgAl 2 O 4 spinel and consequent grain growth inhibition

In this paper, grain growth inhibition in MgAl 2 O 4 spinel nanostructure was achieved by grain boundary (GB) segregation of rare-earth dopants. Microcalorimetric measurements showed that dense spinel compacts doped with 3 mol% of R 2 O 3 (R = Y, Gd, and La) had decreased GB energies as compared to the undoped spinel, representing reduction in the driving force for grain growth. Segregation energies of the three dopants to the Σ3 (111) GB were calculated by atomistic simulation. The dopants with higher ionic radius tend to segregate more strongly to GBs. The GB energies were calculated from atomistic simulation and, consistent with experiments, a systematic reduction in GB energy with dopant ionic size was found. Finally, high temperature grain growth experiments revealed a significant reduction of grain growth in the doped nanostructures as compared to the undoped one, which was attributed to increased metastability or possibly also a GB dragging originated from the dopant segregation.

36 MATERIALS SCIENCE↗