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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Influence of Kosmotrope and Chaotrope Salts on Water Structural Relaxation

The structural relaxation in water solutions of kosmotrope (structure maker) and chaotrope (structure breaker) salts, namely sodium chloride, potassium chloride, and cesium chloride, were studied through quasielastic neutron scattering measurements. We found that the collective dynamics relaxation time at the structure factor peak obtained using heavy water solutions shows a distinctively different behavior in the kosmotrope as opposed to the chaotrope solutions, increasing with the salt concentration in the former and decreasing in the latter. In both cases the trends are proportional to the concentration dependence of the relative viscosity of the solutions. Furthermore, these results indicate that kosmotropes and chaotropes influence the solution’s viscosity by impacting in opposite ways the hydrogen bond network of water, strengthening it in one case and softening it in the other.

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

Enhancement of chemical oscillations by self-generated convective flows

Chemical feedback loops in fluids can produce not only chemical oscillations, but also density variations that generate solutal buoyancy forces, which in turn initiate fluid flow. Using analytical and computational models, we herein examine how the reaction-induced flows alter the chemical oscillations in a fluid-filled chamber whose top and bottom walls are coated with different enzymes. Due to this chemo-fluidic coupling, the systems form oscillating flow patterns, which combine the characteristic size of the buoyancy-driven convection rolls with the frequency of the chemical oscillations. With changes in the distance between the enzyme-coated walls, the convective flows not only enhance or suppress the chemical oscillations, but also substantially increase the amplitude and frequency of the oscillations and extend the regime of the oscillatory behavior. These design principles can facilitate the development of artificial biochemical networks that act as chemical clocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A scaling law of the neutral penetration length and Balmer- α wing shape in high-temperature plasmas

Hydrogen atoms penetrating deep inside high-temperature magnetically confined plasmas by repetitive charge-exchange collisions result in a particle source of the plasma, which affects the plasma transport significantly. In this paper, we present an approximate solution of the fluid equations for neutral transport and an analytical representation of the neutral penetration length, in a simplified plasma geometry. This analysis predicts a power-law decay in the Balmer-α line wings which reflects the velocity distribution of the neutral atoms, with the power-law exponent analytically represented as well. These scaling laws are compared with a simple Monte–Carlo simulation and spectroscopic observations of Large Helical Device plasmas. Since the Balmer-α line wings are experimentally accessible, our formulation opens the possibility to quickly estimate the neutral penetration length from spectroscopic observations.

neutral opacity↗
DOE OSTI2020

Electrolyte Solvation and Ionic Association. VII. Correlating Raman Spectroscopic Data with Solvate Species

Raman spectroscopy is a widely utilized method for determining information about the solvate species present in electrolyte solutions. Difficulties arise, however, when interpreting the Raman data in terms of correlating the spectroscopic vibrational bands with specific solvate species. Examples are provided to demonstrate how erroneous conclusions may be drawn with regard to the identity and population (distribution) of the solvent-separated ion pair (SSIP), contact ion pair (CIP) and aggregate (AGG) solvate species frequently mentioned in the scientific literature.

contact ion pairs↗
DOE OSTI2023

Verification Testing of Body Forces due to a Prescribed Angular Velocity in DYNA3D/Paradyn

This report documents the verification testing and regression testing done on a new feature in DYNA3D/Paradyn, which allows users to prescribe body force loads based upon an angular velocity. This feature is unique in that the direction of the angular velocity vector follows the unit vector formed by two coordinate points associated with two nodes or the average coordinates of two separate small collection of nodes. The angular velocity direction will follow the directional vector defined by these nodes while the angular velocity magnitude is defined by a load curve. A simple single element verification test was performed to determine the correct implementation of this feature, and two separate regression tests were added to the DYNA3D Software Quality Assur ance test suite. The nodal positions, velocities, and accelerations from the solution of the single element verification test compare well to analytically derived values of those nodal quantities. The regression tests serve as good examples of this new feature’s use case and were consequently added to the SQA test suite to ensure that further modifications of the DYNA3D source code do not unintentionally change the generated baseline answers.

42 ENGINEERING↗
DOE OSTI2024

High-resolution particle-in-cell simulations of two-dimensional Bernstein–Greene–Kruskal modes

We present two-dimensional (2D) particle-in-cell (PIC) simulations of 2D Bernstein–Greene–Kruskal modes, which are exact nonlinear steady-state solutions of the Vlasov–Poisson equations, on a 2D plane perpendicular to a background magnetic field, with a cylindrically symmetric electric potential localized on the plane. PIC simulations are initialized using analytic electron distributions and electric potentials from the theory. We confirm the validity of such solutions using high-resolutions up to a 20482 grid. We show that the solutions are dynamically stable for a stronger background magnetic field, while keeping other parameters of the model fixed, but become unstable when the field strength is weaker than a certain value. When a mode becomes unstable, we observe that the instability begins with the excitation of azimuthal electrostatic waves that ends with a spiral pattern.

Physics↗
DOE OSTI2021

Hybrid-Lipid Bilayers Induce n -Alkyl-Chain Order in Reversed-Phase Chromatographic Surfaces, Impacting their Shape Selectivity for Aromatic Hydrocarbon Partitioning

Shape selectivity is important in reversed-phase liquid chromatographic separations, where stationary phases are capable of separating geometric isomers, thereby resolving solutes based on their three-dimensional structure or shape rather than other chemical differences. Numerous chromatographic studies have been carried out using n-alkyl-chain-modified columns to understand how molecular shape affects retention. For polycyclic aromatic hydrocarbons (PAHs), it was found that planar compounds were selectively retained over non-planar structures of comparable molecular weight on surfaces with longer n-alkyl chains, higher chain-density, or at lower temperatures, where selectivity likely arises with greater ordering of the n-alkyl chains. A limitation of these studies, however, is the small range of chain ordering that can be achieved and lack of a direct measure of the n-alkyl-chain order of the stationary phases. In this work, we employ a C 18 stationary phase modified with a monolayer of phospholipid as a means of significantly varying the n-alkyl chain order. These hybrid-supported lipid bilayers, which have previously been employed as membrane-like stationary phases for measuring lipophilicity, provide a unique approach to control n-alkyl chain ordering by varying the acyl chain length and degree of unsaturation of the phospholipid modifier. The degree of alkyl-chain order of the resulting modified surfaces is determined from the ratio of trans- versus gauche-conformers, measured in situ within individual porous particles by confocal Raman microscopy. This methodology was also used to assess the affinity of these surfaces for planar versus non-planar PAH molecules. The retention selectivity for the planar versus non-planar compounds, thus determined, was found to vary significantly and systematically with the degree of order of the acyl/alkyl chains in the hybrid-supported lipid bilayers. Furthermore, the investigation also demonstrates the utility of confocal Raman microscopy for interrogating the impact of solute partitioning on stationary-phase structure within porous chromatographic particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Room-Temperature Quantitative Quantum Sensing of Lithium Ions with a Radical-Embedded Metal–Organic Framework

Recent advancements in quantum sensing have sparked transformative detection technologies with high sensitivity, precision, and spatial resolution. Owing to their atomic-level tunability, molecular qubits and ensembles thereof are promising candidates for sensing chemical analytes. Here, in this study, we show quantum sensing of lithium ions in solution at room temperature with an ensemble of organic radicals integrated in a microporous metal–organic framework (MOF). The organic radicals exhibit electron spin coherence and microwave addressability at room temperature, thus behaving as qubits. The high surface area of the MOF promotes accessibility of the guest analytes to the organic qubits, enabling unambiguous identification of lithium ions and quantitative measurement of their concentration through relaxometric and hyperfine spectroscopic methods based on electron paramagnetic resonance (EPR) spectroscopy. The sensing principle presented in this work is applicable to other metal ions with nonzero nuclear spin.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single-Molecule Fluorescence Investigations of Solute Transport Dynamics in Nanostructured Membrane Separation Materials

Many materials used for membrane separations comprise of nanoscale structures such as pores and domains. Such nanostructures often control the solute permeability and selectivity of separation membranes. Thus, for future development of highly efficient separation membranes, it is important to understand the structural and chemical properties of these nanostructures, and also their influences on solute transport dynamics. For the last two decades, single-molecule fluorescence techniques have been used to measure the detailed dynamics of solute molecules diffusing in various nanostructured materials, giving valuable insights into molecular transport mechanisms influenced by nanoscale material heterogeneity. This Perspective will discuss recent single-molecule fluorescence studies on solute diffusion in materials relevant to membrane separations, including dense polymer films and nanoporous materials. These studies have revealed the formation and properties of nanostructures, and unique transport dynamics of solute molecules manipulated by their confinement and partitioning to the nanostructures, which play key roles in membrane separations. Furthermore, this Perspective will also point out scientific challenges toward thorough understanding of molecular-level mechanisms in membrane separations.

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

Real-time High-resolution X-Ray Computed Tomography

Computed Tomography (CT) serves as a key imaging technology that relies on computationally intensive filtering and back-projection algorithms for 3D image reconstruction. While conventional high-resolution image reconstruction (> 2K3) solutions provide quick results, they typically treat reconstruction as an offline workload to be performed remotely on large-scale HPC systems. The growing demand for post-construction AI-driven analytics and the need for real-time adjustments call for high-resolution reconstruction solutions that are feasible on local computing resources, i.e. a multi-GPU server at most. In this paper, we propose a novel approach that utilizes Tensor Cores to optimize image reconstruction without sacrificing precision. We also introduce a framework designed to enable real-time execution of end-to-end distributed image reconstruction in a multi-GPU environment. Evaluations conducted on a single Nvidia A100 and H100 GPU show performance improvements of 1.91 × and 2.15 × compared to highly optimized production libraries. Furthermore, our framework, when deployed on 8-card Nvidia A100 GPU system, demonstrates the ability to reconstruct real-world datasets into 20483 volumes (32 GB) in slightly more than one minute and 40963 volumes (256 GB) in 7 minutes.

Wu, Du↗
DOE OSTI2021

The R-matrix bootstrap for the 2d O( N ) bosonic model with a boundary

The S-matrix bootstrap is extended to a 1+1d theory with O(N) symmetry and a boundary in what we call the R-matrix bootstrap since the quantity of interest is the reflection matrix (R-matrix). Given a bulk S-matrix, the space of allowed R-matrices is an infinite dimensional convex space from which we plot a two dimensional section given by a convex domain on a 2d plane. In certain cases, at the boundary of the domain, we find vertices corresponding to integrable R-matrices with no free parameters. In other cases, when there is a one-parameter family of integrable R-matrices, the whole boundary represents integrable theories. We also consider R-matrices which are analytic in an extended region beyond the physical cuts, thus forbidding poles (resonances) in that region. In certain models, this drastically reduces the allowed space of R-matrices leading to new vertices that again correspond to integrable theories. We also work out the dual problem, in particular in the case of extended analyticity, the dual function has cuts on the physical line whenever unitarity is saturated. For the periodic Yang-Baxter solution that has zero transmission, we computed the R-matrix initially using the bootstrap and then derived its previously unknown analytic form.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Direct observation of key aluminum hydroxide prenucleation oligomers for gibbsite nucleation and crystallization in sodium aluminate solution by liquid ToF-SIMS

The mechanism of gibbsite (aluminum hydroxide) crystallization from highly alkaline solutions such as Bayer liquors remains poorly understood, where aluminum (Al) transforms from largely tetrahedrally coordinated aluminate monomers in sodium aluminate solutions into a network of octahedra in gibbsite crystals. A variety of traditional analytical approaches applied to this system do not readily reveal the presence of higher-order oligomeric intermediates. To overcome this limitation, we employed in-situ liquid Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) to examine the Al species present in concentrated sodium aluminate solutions favoring crystallization of gibbsite or sodium aluminate. A complex mixture of Al oligomers was found. By comparing the change in the relative concentration of Al oligomers with +1 and -1 charge, we were able to identify three major Al oligomer candidates, iso-tetramers, iso-pentamers, and cyclic-hexamers, for the nucleation and crystallization of gibbsite. The concentrations of iso-tetramers and iso-pentamers significantly surpass those of cyclic-hexamers. Time-dependent in-situ Raman spectroscopy analysis indicated that the appearance of gibbsite coincided with the peak concentration of these oligomers. The Density-functional theory (DFT) calculation suggests that the formation of iso-oligomers is more favorable than that of cyclic-hexamers. The combined results suggest that iso-tetramers and iso-pentamers play the most substantial role in the nucleation and growth of gibbsite in the sodium aluminate solutions. Our findings also suggest that the oligomers that promote gibbsite crystallization are more stable in dilute sodium aluminate solutions, making these solutions particularly suitable for efficient gibbsite crystallization. In conclusion, our study fills a major knowledge gap in understanding Al speciation that leads to the nucleation and crystallization of gibbsite in concentrated sodium aluminate solutions.

Bayer liquor↗
DOE OSTI2026

Liquid-to-gas transfer of sodium in a liquid anode glow discharge

Solute transfer from the liquid to the gas phase in plasmas has been widely used in analytical chemistry often focused on liquid cathode discharges. In this study, we report on time-resolved absolute density measurements of sodium in a glow discharge plasma with a NaCl solution anode using two-photon absorption laser induced fluorescence. The averaged maximum sodium density is found to be similar to the electron density in the discharge consistent with plasma-induced vapor generation. Random sodium flashes were also observed extending into the plasma afterglow and are attributed to sodium particles falling back on the liquid surface. Cataphoresis can explain the location of the maximum sodium density near the cathode side of the electrode gap rather than near the liquid anode region.

chemical vapor generation↗
DOE OSTI2021

Temporal characterization of fundamental plasma parameters in pulsed liquid electrode plasma (LEP) optical emission spectrometry

The fundamental characteristics of liquid electrode plasma (LEP), a pulsed plasma source for optical emission spectrometry, were investigated. Two distinct phases were observed during the process of pulsed plasma generation, namely bubble generation and active plasma discharge. Additionally the ionization efficiency of the LEP, with Mg as a representative analyte, was gauged from the ratio of Mg II 279.553 nm to Mg I 285.213 nm emission and was found to increase from about 5% to 20% in a close-to-linear fashion with the discharge voltage from 800 V to 1200 V. The Mg II/Mg I ratio of the LEP was 2.5 to 3 orders of magnitude less than that typically offered by an inductively coupled plasma (ICP) but was comparable to other solution-based glow discharges. It was found that an off-time interval of more than 150 ms between successive discharge pulses was required to obtain a stable pulse-to-pulse discharge current. Temporally resolved emissions of Mg II 279.6 nm, Mg I 285.2 nm, Fe I 373.5 nm, OH band head at 306 nm, and Hα line at 656.3 nm showed that the background species (OH band and Hα line) reached their maximum emission intensities at around 0.5 ms to 0.7 ms with respect to the onset of the discharge pulse whereas the maximum emissions were observed between 0.7 ms to 0.9 ms for analyte species (Mg and Fe lines). The electron density observed in the present work was in the range from 5.7 × 10 15 cm -3 to 8.2 × 10 15 cm -3 , which was similar to those found in an analytical ICP. The temporal averaged OH rotational temperature was 3300 K, which was comparable to the values of an analytical ICP and solution-based glow discharges. By contrast, the temporally averaged Fe I excitation temperature was around 8900 K, which was even higher than that of an analytical ICP and roughly triple the values obtained by techniques based on glow discharge of liquid samples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of Chlorine Capture and a Proposed Density Law on the Reactivity of Plutonium Solution Systems

During fissionable material processing, all normal and credible abnormal conditions must remain safely subcritical. Nuclear Criticality Safety (NCS) uses a number of methods to determine subcriticality, one of which is the use of neutron transport codes such as MCNP6. In order to create models for use with MCNP6, both the geometry and materials in fissionable material processes must be known, or assumptions must be made and quantified for the impact to bias. One of the systems with a significant amount of bias due to material modeling assumptions is in the area of aqueous plutonium processing. These solutions are typically plutonium nitrate solutions or plutonium chloride solutions, which are modeled as fictitious plutonium metal-water mixtures because little is known about the actual density of the solution and there is no current predictive capability approved for use at Los Alamos National Laboratory (LANL) for modeling them. This research is currently underway to fill the gap and develop an algorithm for use with MCNP6 to model the density of plutonium chloride solutions. The method is to be validated with experimental data for density, and also validated with critical experiments using MCNP6. Note that the Chlorine Worth Study (CWS) was performed in December 2021 to help bridge the gap in chlorine data for critical experiments, and is currently awaiting International Criticality Safety Benchmark Evaluation Project (ICSBEP) review. This study was performed by LANL at the National Criticality Experiments Research Center (NCERC) at the Nevada National Security Site (NNSS). Additional information regarding this experiment may currently be found in LA-UR- 22-29180. Additionally, the Chemistry-Actinide Analytical Chemistry (C-AAC) at LANL has performed a number of solution density measurements for PuCl 3 -HC 1 -H 2 O, allowing for such data be used to create a semi-empirical density via the Pitzer method. The published dataset for the measurements is documented in LA-UR-22-25454. This method has already been tested successfully for aqueous plutonium nitrate solutions in SCALE. Current solution density measurements exist of plutonium concentrations of 0-~142g/L, all at 2M HC1, at temperatures 20-40°C. Additional data was taken for HC1-corrected density values, which essentially mimics the data for a pure PuCl x -water solution. The calculations in this report aim to support the current research by demonstrating the difference in system reactivity for the current modeling method when compared to the new proposed modeling with a density law implementation, which is being written as a Python tool to be used with MCNP6.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗