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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Magnetite Dissolution using Hydrazine-Acid Solution for Chemical Decontamination

Chemical decontamination is committed to giving safe decommissioning of nuclear facilities as well as maintenance during the normal operation under sufficiently reduced radiation field. The removal of radioisotopes from the primary coolant system of nuclear power plant takes place with the dissolution of metal oxide layer. Dissolution of metal oxides in aqueous acidic solutions is primarily controlled by the protonation of metal-oxygen bonding to release the metal ions from the oxide lattices but in the presence of reducing or chelating agents dissolution is often facilitated by the enhanced mass transfer of metal ions together with chelating reagents as well as metal reduction to soluble state such as insoluble ferric ions to soluble ferrous ions of hematite. The mechanisms and kinetics related to the metal oxides dissolution in varied acidic reagents have been reported for many decades even though a general picture of dissolution is not available due to the peculiarity of each oxide in structure, stability of metal ions, solubility, and reactivity. In a number of experimental results and practical reports, organic acids such as oxalic acid, citric acid, ascorbic acid, malonic acid, thioglycolic acid, etc. were used as solvent reagents and many other literatures reported the effectiveness of the chelating agents in dissolution rate such as iminodiacetic acid (IDA), diethylene triamine pentaacetic acid (DTPA), nitrilo triacetic acid (NTA), and ethylenediaminetetraacetic acid (EDTA) by the sorption of dissolved metal ions forming stable metal chelates. Also reductive dissolution by the addition of reducing reagents such as hydrazine, vanadium as well as organic acids was reported with effective experimental results. However, organic acids and chelating ligands are often problematic on the safety of radioactive wastes. Organic compounds in a repository potentially form a complex with radionuclides, which increases the mobility of radionuclides and consequently increases the probability of the radioactive contamination of groundwater. Furthermore oxalic acid can cause a severe intergranular attack (IGA) to the type 304 stainless steel. Therefore, the use of organic acids or chelating reagents even though those effects to the dissolution performance is much greater than other chemical components must be minimized or carefully determined with appropriate treatment processes. Alternatively dissolution accommodated by inorganic reducing reagents or catalysts in inorganic acid solutions have been extensively studied for the feasible dissolution outcomes. The mixture of sulfuric acid and sulfurous acids as a dissolution media was reported to increase dissolution rate due to the effect of protonation by H{sub 2}SO{sub 4} and reducing effect of H{sub 2}SO{sub 3}. The increased dissolution of magnetite was also found in sulfur dioxide solution containing copper ions because SO{sub 2} plays as a reducing catalyst to form FeHSO{sub 3}{sup +} with Fe(III) from iron oxides and accordingly the concentration of Fe(III) ions decreases to accelerate the iron oxide dissolution. The present study is concerned with the feasibility of not using the organic compounds for the dissolution of oxide layers. We propose an acidic solution containing sulfuric acid, hydrazine, and copper ions for the effective dissolution of magnetite powders. The effects of both hydrazine and copper ions as a reducing agent and a catalyst respectively to promote the reducing power, as well as temperature will be investigated on the dissolution of magnetite powder. (authors)

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2014

A new solution for the 1D neutral particle transport equation in heterogeneous media - Paper 89

The equation of photon transport in directionally discretized 2N streams has been the subject of various numerical algorithms over the past 65 years since Chandrasekhar first explored the concept. The importance of this equation cannot be overemphasized, as it characterizes neutral particles (in this case photons) undergoing collisions as characterized by the scattering phase function in a 1D slab medium. More precisely, particles enter a homogeneous slab medium with the particle intensity distribution to be numerically determined. We find applications in light scattering for graphical rendering as well as deep penetration photon transport in a scattering medium as considered here. Noting the algebraic nature of the solution, numerous numerical attempts at an efficient algorithm have appeared in the literature-- many involving numerical linear algebra. Most notable are the Discrete Ordinates Method [DOM] of Stamnes and the Analytical Discrete Ordinates (ADO) method of Siewert as well as the Laplace Transform (LTSN) method of Vilhena. The methods are all centered on the determination of eigenvalues (or zeros of a polynomial in the case of the LTSN method) of a linear system enabling the solution to be represented as a sum of exponential eigenvectors. Because of the unstable nature of the solution, unless one takes care, such a representation leads to numerical catastrophe. Here, we derive an alternative form of solution to overcome this difficulty for application to deep penetration.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Graduating Sustainable Industrial Decarbonization Solutions from the Laboratory to Real-World Deployments

Accelerating innovation and integration of industrial decarbonization technology solutions is crucial for achieving industry-wide net-zero greenhouse gas emissions targets. This can be accomplished in various ways through increased utilization of low-embodied carbon materials and the adoption of advanced manufacturing techniques in construction practices. At the National Renewable Energy Laboratory (NREL), we facilitate dialogue and action across all sectors to uncover industry needs to inform innovation, and explore ways we can help with implementation of emerging solutions in the real world. As an applied laboratory, NREL sits between academia and industry to fully bridge the gap from foundational science research to examining the feasibility of market applications. Integration of innovative technologies and solutions that are efficient, resilient, and grid-interactive will play a pivotal role in supporting a clean energy future. However, it is imperative that these solutions prioritize equitable outcomes, addressing the challenges faced by all communities. By embracing decarbonization, the construction industry can revolutionize itself, promoting sustainability, reducing carbon emissions, conserving resources, while enhancing performance and durability - all major steps toward a greener and more sustainable future.

cement↗
DOE OSTI2016

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger than that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Cytogenetic analysis of oral mucosa cells, induced by chlorhexidine, essential oils in ethanolic solution and triclosan mouthwashes

Objectives: The aim of this study was to evaluate DNA damage and cytokinetic defects, proliferative potential and cell death caused by the frequent use of mouthrinses containing chlorhexidine, triclosan and essential oils in ethanolic solution, compared to a placebo mouthwash. Study design: This double-blind, prospective, randomized clinical trial included 80 Caucasian patients. Subjects were divided into four groups: Group I used a mouthrinse, Triclosan; Group II used physiological saline; Group III used chlorhexidine; Group IV a mouthrinse with essential oils in ethanolic solution. All subjects used the mouthrinses for two weeks (15 ml, twice a day, rinsing for 30 s). Two cell samples per subject were collected, before and after mouthrinse use (on day 0 and day 15). Samples were processed as follows: cell collection from cheeks with a cytobrush; cell centrifuge; slide preparation, fixation and staining; and fluorescent microscope analysis. 2000 exfoliated cells were screened for nuclear abnormalities, particularly the presence of micronuclei by means of cytome assay. Results: No significant differences between study times (before and after use of mouthwash) were identified for any of the variables studied (p>0.05). Differences between mouthrinse groups were also compared but no significant differences were found (p>0.05). Conclusions: This study did not observe any genotoxic effect resulting from mouthrinse use. - Highlights: • Mouthrinses are used widely, mainly for their capacity to control dental plaque. • No genotoxic effects from the mouthrinses triclosan, chlorhexidine essential oils solution. • The buccal cytome assay is a sensitive, non-invasive, and low cost technique.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Connecting the dots: Semi-analytical and random walk numerical solutions of the diffusion–reaction equation with stochastic initial conditions

We study a system with bimolecular irreversible kinetic reaction A+B→∅ where the underlying transport of reactants is governed by diffusion, and the local reaction term is given by the law of mass action. We consider the case where the initial concentrations are given in terms of an average and a white noise perturbation. Our goal is to solve the diffusion–reaction equation which governs the system, and we tackle it with both analytical and numerical approaches. To obtain an analytical solution, we develop the equations of moments and solve them approximately. To obtain a numerical solution, we develop a grid-less Monte Carlo particle tracking approach, where diffusion is modeled by a random walk of the particles, and reaction is modeled by annihilation of particles. The probability of annihilation is derived analytically from the particles' co-location probability. We rigorously derive the relationship between the initial number of particles in the system and the amplitude of white noise represented by that number. This enables us to compare the particle simulations and the approximate analytical solution and offer an explanation of the late time discrepancies. - Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Topology-Dependent Polymer Stretching and Scission in Solution at Extreme Shear Rates

There has been significant interest in the engineering of polymer topology to control rheology and mechanical stability in dilute solutions for applications involving extreme shear rate flows. However, methods to experimentally probe properties at relevant shear rates (≈ 10 4 –10 6 s –1 ) have remained ex situ, obscuring access to measures of polymer deformation and rheology that would otherwise provide mechanistic insight into the topology-dependent properties that control their behavior in extreme shear flows. In this study, we used novel in situ small angle neutron scattering measurements in a capillary rheometer (capillary rheo-SANS) to simultaneously measure solution viscosities and polymer deformations in high shear on a series of chemically homologous topology-defined polymers including linear, randomly branched, and star-shaped molecules. We demonstrate that differences in the onset of chain stretching and shear thinning of these polymers in dilute solution are controlled primarily by differences in their molecular relaxation time. These differences correlate with differences in chain scission inferred from ex situ measurements at more extreme shear rates. Together, the results demonstrate a direct coupling between chain deformation and scission, and suggest that the dominant effect of branching as a means to impart resilience against mechanical degradation is through differences in relaxation dynamics due to branching. We anticipate that these results will provide key insights to engineer topology-controlled polymers for rheological modification, mechanical stability, and controlled mechano-chemistry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

Alfvén wave collisions, the fundamental building block of plasma turbulence. I. Asymptotic solution

The nonlinear interaction between counterpropagating Alfvén waves is the physical mechanism underlying the cascade of energy to small scales in astrophysical plasma turbulence. Beginning with the equations for incompressible MHD, an asymptotic analytical solution for the nonlinear evolution of these Alfvén wave collisions is derived in the weakly nonlinear limit. The resulting qualitative picture of nonlinear energy transfer due to this mechanism involves two steps: first, the primary counterpropagating Alfvén waves interact to generate an inherently nonlinear, purely magnetic secondary fluctuation with no parallel variation; second, the two primary waves each interact with this secondary fluctuation to transfer energy secularly to two tertiary Alfvén waves. These tertiary modes are linear Alfvén waves with the same parallel wavenumber as the primary waves, indicating the lack of a parallel cascade. The amplitude of these tertiary modes increases linearly with time due to the coherent nature of the resonant four-wave interaction responsible for the nonlinear energy transfer. The implications of this analytical solution for turbulence in astrophysical plasmas are discussed. The solution presented here provides valuable intuition about the nonlinear interactions underlying magnetized plasma turbulence, in support of an experimental program to verify in the laboratory the nature of this fundamental building block of astrophysical plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

Site-site Smoluchowski-Vlasov (SSSV) equation enables us to directly calculate van Hove time correlation function, which describes diffusion process in molecular liquids. Recently, the theory had been extended to treat solute-solvent system by Iida and Sato [J. Chem. Phys. 137, 034506 (2012)]. Because the original framework of SSSV equation is based on conventional pair correlation function, time evolution of system is expressed in terms of one-dimensional solvation structure. Here, we propose a new SSSV equation to calculate time evolution of solvation structure in three-dimensional space. The proposed theory was applied to analyze diffusion processes in 1M NaCl aqueous solution and in lithium ion battery electrolyte solution. The results demonstrate that these processes are properly described with the theory, and the computed van Hove functions are in good agreement with those in previous works.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Behavior of supercooled aqueous solutions stemming from hidden liquid–liquid transition in water

A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid–liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid–liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H{sub 2}O-NaCl and H{sub 2}O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid–liquid transition. We elucidate the non-conserved nature of the order parameter (extent of “reaction” between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.

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

Multi-scale modelling of uranyl chloride solutions

Classical molecular dynamics simulations with explicit polarization have been successfully used to determine the structural and thermodynamic properties of binary aqueous solutions of uranyl chloride (UO{sub 2}Cl{sub 2}). Concentrated aqueous solutions of uranyl chloride have been studied to determine the hydration properties and the ion-ion interactions. The bond distances and the coordination number of the hydrated uranyl are in good agreement with available experimental data. Two stable positions of chloride in the second hydration shell of uranyl have been identified. The UO{sub 2}{sup 2+}-Cl{sup −} association constants have also been calculated using a multi-scale approach. First, the ion-ion potential averaged over the solvent configurations at infinite dilution (McMillan-Mayer potential) was calculated to establish the dissociation/association processes of UO{sub 2}{sup 2+}-Cl{sup −} ion pairs in aqueous solution. Then, the association constant was calculated from this potential. The value we obtained for the association constant is in good agreement with the experimental result (K{sub UO{sub 2Cl{sup +}}} = 1.48 l mol{sup −1}), but the resulting activity coefficient appears to be too low at molar concentration.

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

Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques

Using simultaneous neutron, fluorescence, and optical brightfield transmission imaging, the diffusion of solvent, fluorescent dyes, and macromolecules into a crosslinked polyacrylamide hydrogel was investigated. This novel combination of different imaging techniques enables us to distinguish the movements of the solvent and fluorescent molecules. Additionally, the swelling or deswelling of the hydrogels can be monitored. From the sequence of images, dye and solvent concentrations were extracted spatially and temporally resolved. Diffusion equations and different boundary conditions, represented by different models, were used to quantitatively analyze the temporal evolution of these concentration profiles and to determine the diffusion coefficients of solvent and solutes. Solute size and network properties were varied and their effect was investigated. Increasing the crosslinking ratio or partially drying the hydrogel was found to hinder solute diffusion due to the reduced pore size. By contrast, solvent diffusion seemed to be slightly faster if the hydrogel was only partially swollen and hence solvent uptake enhanced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Analytical solutions of a fractional diffusion-advection equation for solar cosmic-ray transport

Motivated by recent applications of superdiffusive transport models to shock-accelerated particle distributions in the heliosphere, we analytically solve a one-dimensional fractional diffusion-advection equation for the particle density. We derive an exact Fourier transform solution, simplify it in a weak diffusion approximation, and compare the new solution with previously available analytical results and with a semi-numerical solution based on a Fourier series expansion. We apply the results to the problem of describing the transport of energetic particles, accelerated at a traveling heliospheric shock. Our analysis shows that significant errors may result from assuming an infinite initial distance between the shock and the observer. We argue that the shock travel time should be a parameter of a realistic superdiffusive transport model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ

The crystal structure of the N-terminal part of T. thermophilus DnaJ unexpectedly showed an ordered GF domain and guided the design of a construct enabling the first structure determination of a complete DnaJ cochaperone molecule. By combining the crystal structures with spin-labelling EPR and cross-linking in solution, a dynamic view of this flexible molecule was developed. Hsp70 chaperones assist in a large variety of protein-folding processes in the cell. Crucial for these activities is the regulation of Hsp70 by Hsp40 cochaperones. DnaJ, the bacterial homologue of Hsp40, stimulates ATP hydrolysis by DnaK (Hsp70) and thus mediates capture of substrate protein, but is also known to possess chaperone activity of its own. The first structure of a complete functional dimeric DnaJ was determined and the mobility of its individual domains in solution was investigated. Crystal structures of the complete molecular cochaperone DnaJ from Thermus thermophilus comprising the J, GF and C-terminal domains and of the J and GF domains alone showed an ordered GF domain interacting with the J domain. Structure-based EPR spin-labelling studies as well as cross-linking results showed the existence of multiple states of DnaJ in solution with different arrangements of the various domains, which has implications for the function of DnaJ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

BioSAXS Sample Changer: a robotic sample changer for rapid and reliable high-throughput X-ray solution scattering experiments

A robotic sample changer for solution X-ray scattering experiments optimized for speed and to use the minimum amount of material has been developed. This system is now in routine use at three high-brilliance European synchrotron sites, each capable of several hundred measurements per day. Small-angle X-ray scattering (SAXS) of macromolecules in solution is in increasing demand by an ever more diverse research community, both academic and industrial. To better serve user needs, and to allow automated and high-throughput operation, a sample changer (BioSAXS Sample Changer) that is able to perform unattended measurements of up to several hundred samples per day has been developed. The Sample Changer is able to handle and expose sample volumes of down to 5 µl with a measurement/cleaning cycle of under 1 min. The samples are stored in standard 96-well plates and the data are collected in a vacuum-mounted capillary with automated positioning of the solution in the X-ray beam. Fast and efficient capillary cleaning avoids cross-contamination and ensures reproducibility of the measurements. Independent temperature control for the well storage and for the measurement capillary allows the samples to be kept cool while still collecting data at physiological temperatures. The Sample Changer has been installed at three major third-generation synchrotrons: on the BM29 beamline at the European Synchrotron Radiation Facility (ESRF), the P12 beamline at the PETRA-III synchrotron (EMBL@PETRA-III) and the I22/B21 beamlines at Diamond Light Source, with the latter being the first commercial unit supplied by Bruker ASC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Systematic analysis of protein–detergent complexes applying dynamic light scattering to optimize solutions for crystallization trials

Application of in situ dynamic light scattering to solutions of protein–detergent complexes permits characterization of these complexes in samples as small as 2 µl in volume. Detergents are widely used for the isolation and solubilization of membrane proteins to support crystallization and structure determination. Detergents are amphiphilic molecules that form micelles once the characteristic critical micelle concentration (CMC) is achieved and can solubilize membrane proteins by the formation of micelles around them. The results are presented of a study of micelle formation observed by in situ dynamic light-scattering (DLS) analyses performed on selected detergent solutions using a newly designed advanced hardware device. DLS was initially applied in situ to detergent samples with a total volume of approximately 2 µl. When measured with DLS, pure detergents show a monodisperse radial distribution in water at concentrations exceeding the CMC. A series of all-transn-alkyl-β-d-maltopyranosides, from n-hexyl to n-tetradecyl, were used in the investigations. The results obtained verify that the application of DLS in situ is capable of distinguishing differences in the hydrodynamic radii of micelles formed by detergents differing in length by only a single CH{sub 2} group in their aliphatic tails. Subsequently, DLS was applied to investigate the distribution of hydrodynamic radii of membrane proteins and selected water-insoluble proteins in presence of detergent micelles. The results confirm that stable protein–detergent complexes were prepared for (i) bacteriorhodopsin and (ii) FetA in complex with a ligand as examples of transmembrane proteins. A fusion of maltose-binding protein and the Duck hepatitis B virus X protein was added to this investigation as an example of a non-membrane-associated protein with low water solubility. The increased solubility of this protein in the presence of detergent could be monitored, as well as the progress of proteolytic cleavage to separate the fusion partners. This study demonstrates the potential of in situ DLS to optimize solutions of protein–detergent complexes for crystallization applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Thermal Expansion of Ag{sub x}Pb{sub 1 –} {sub x}S Limited Semiconductor Solid Solutions

One-phase powders of Ag{sub x}Pb{sub 1 –} {sub x}S cubic solid solutions with a maximum relative silver content to x = 0.12 were synthesized via the chemical codeposition from lead acetate and silver nitrate aqueous solutions in the presence of sulphidizer, as well as complexing and stabilizing agents. The thermal expansion of produced semiconductor solid solutions was first measured via the dilatometry in a temperature range of 295–580 K. As shown, substituting silver atoms for lead in Ag{sub x}Pb{sub 1 –} {sub x}S results in a slight decrease in thermal expansion value, because of alterations in unharmonism of atomic vibrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗