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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Concentration-Polarization-Induced Precipitation and Ionic Current Oscillations with Tunable Frequency

At the nanoscale, charges present at the surfaces of liquid–solid interfaces greatly influence the properties of ions and molecules present in the solution, and can lead to nanoscale effects such as ion selectivity, ion current rectification, and modulation of local ionic concentrations. Concentration polarization is another nanoscale phenomenon whereby ion concentrations are enriched at one opening of an ion-selective nanopore and depleted at the other. We demonstrate that when a nanopore is in contact with a weakly soluble salt present at a concentration below its solubility product, concentration polarization can lead to locally enhanced ionic concentrations and precipitation of the salt. Formed precipitates partially or fully occlude the nanopore’s opening as indicated by a measured transient decrease of the nanopore’s conductance. We have confirmed experimental conditions at which the locally created precipitate is either pushed through or dissolved, clearing the pore entrance and allowing the precipitation reaction to occur again. The dynamic process of precipitate formation and dissolution is observed as ion current fluctuations and oscillations with frequencies reaching 200 Hz. The frequency of the system operation exceeds other nanopore-based oscillators by 2 orders of magnitude, which we believe stems from the 30 nm length of the pores examined here, versus ~10 μm long pores reported before.

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

Structure and Ionic Conductivity of Polystyrene-block-poly(ethylene oxide) Electrolytes in the High Salt Concentration Limit

We explore the relationship between the morphology and ionic conductivity of block copolymer electrolytes over a wide range of salt concentrations for the system polystyrene-block-poly(ethylene oxide) (PS-b-PEO, SEO) mixed with lithium bis-(trifluoromethanesulfonyl)imide salt (LiTFSI). Two SEO polymers were studied, SEO(16-16) and SEO(4.9-5.5), over the salt concentration range r = 0.03-0.55. The numbers x and y in SEO(x-y) are the molecular weights of the blocks in kg mol -1 , and the r value is the molar ratio of salt to ethylene oxide moieties. Small-angle X-ray scattering was used to characterize morphology and grain size at 120 °C, differential scanning calorimetry was used to study the crystallinity and the glass transition temperature of the PEO-rich microphase, and ac impedance spectroscopy was used to measure ionic conductivity as a function of temperature. The most surprising observation of our study is that ionic conductivity in the concentration regime 0.11 ≤ r ≤ 0.21 increases in SEO electrolytes but decreases in PEO electrolytes. The maximum in ionic conductivity with salt concentration occurs at about twice the salt concentration in SEO (r = 0.21) as in PEO (r = 0.11). Here, we propose that these observations are due to the effect of salt concentration on the grain structure in SEO electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Salt Concentration on the Interfacial Solvation Structure and Early Stage of Solid–Electrolyte Interphase Formation in Ca(BH 4 ) 2 /THF for Ca Batteries

The Ca 2+ solvation structure at the electrolyte/electrode interface is of central importance to understand electroreduction stability and solid–electrolyte interphase (SEI) formation for the novel multivalent Ca battery systems. Here, using an exemplar electrolyte, the concentration-dependent solvation structure of Ca(BH 4 ) 2 -tetrahydrofuran on a gold model electrode has been investigated with various electrolyte concentrations via electrochemical quartz crystal microbalance with dissipation (EQCM-D) and X-ray photoelectron spectroscopy (XPS). For the first time, in situ EQCM-D results prove that the prevalent species adsorbed at the interface is CaBH 4 + across all concentrations. As the salt concentration increases, the number of BH 4 – anions associated with Ca 2+ increases, and much larger solvated complexes such as CaBH 4 + ·4THF or Ca(BH 4 ) 3 – ·4THF form at the interface at high concentrations prior to Ca plating. Different interfacial chemistries lead to the formation of SEIs with different components demonstrated by XPS. High electrolyte concentrations reduce the solvent decomposition and promote the formation of thick, uniform, and inorganic-rich (i.e., CaO) SEI layers, which contribute to improved Ca plating efficiency and current density in electrochemical measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Conductivity-Driven Origin of the Limiting Current in Concentrated Electrolytes

Next-generation electrolyte materials are hindered by their ability to support high currents essential for fast-charge and high-power battery applications. The maximum current supported by an electrolyte, the limiting current, is dictated by the formation of concentration gradients across the electrolyte under an electric field. Most of the literature attributes the onset of the limiting current in concentrated electrolytes to the salt concentration at the positive electrode approaching the solubility limit. Here, in this study, we leverage operando X-ray transmission imaging to measure spatiotemporal salt concentration profiles of a polymer electrolyte in a lithium–indium symmetric cell at a current exceeding the limiting current. The measurement of concentration profiles enables mapping the spatiotemporal electric potential, which comprises an ohmic contribution, governed by conductivity, and an overpotential related to maintaining concentration gradients. We find that a precipitous drop in conductivity at the positive electrode drives the divergence of electric potential, rather than a thermodynamic solubility limit.

Abdo, Emily E. [University of California, Berkeley↗
DOE OSTI2011

Modeling the Sodium Recovery Resulting from Using Concentrated Caustic for Boehmite Dissolution

Boehmite dissolution experiments were conducted at NaOH concentrations of 10 M and 12 M to determine whether the increased aluminum solubility at high hydroxide concentration would offset the increase in added sodium, leading to an overall decrease in the amount of sodium added during the boehmite dissolution process. A shrinking-core dissolution rate model that assumed reversible reaction was used to fit the test data. The resulting model accounted for the effects of temperature, hydroxide concentration, and dissolved aluminum concentration. The rate was found to be dependent on the {approx}1.5 power of hydroxide molarity. When the dissolution rate model was used in simulations of batch boehmite dissolution, a concentration range of 7 to 9 M NaOH was found to minimize the mass of sodium needed to dissolve a given mass of aluminum, potentially reducing it by as much as two-thirds. The time required to dissolve the boehmite was also found to be decreased by using hydroxide concentrations greater than {approx}10 M.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Effect of Concentration on the Energetics and Dynamics of Li Ion Transport in Anatase and Amorphous TiO2

We report on the energetics and dynamics of Li diffusion in bulk anatase and amorphous TiO2 using molecular dynamics (MD) simulations and density functional theory (DFT) calculations. Using MD simulations, for both anatase and amorphous TiO2, diffusion characteristics are first studied for an isolated Li ion, followed by simulations of Li concentrations ranging from 10% to 100% in order to explore the concentration effect on the diffusivity. The isolated Li diffusion mechanism, revealed from the MD simulations, occurs via zigzag hops between the octahedral sites in anatase. The corresponding barrier for this process obtained fromDFT-NEB calculations is 480 meV.MDsimulations also show that isolated Li ion diffusivity is much slower in the amorphous TiO2 than in anatase TiO2. DFT-NEB results for the diffusion in amorphous titania indicate that Li encounters deep energy wells within the amorphous network that are in the electronvolt range, confirming our MD observation of low Li diffusivity. A monotonic decrease in diffusion barriers with increasing Li concentration is observed in the case of amorphous titania whereas a non-monotonic variation is seen in anatase, with the lowest barrier observed at 50% Li concentration. At low Li concentrations (<50%), we find that the barriers in anatase are lower than in amorphous titania. However, at the maximum Li intercalation ratios, which are experimentally known to be 50% for anatase and >75% for amorphous titania, the Li diffusivity in amorphous is found to be much higher than in anatase. Our MD simulations suggest that the underlying reason for these differences is related to changes in diffusion mechanism. Our simulations therefore indicate a strong correlation between Li ion concentration and the observed transport characteristics, offering new insights into ion conduction mechanisms that are of importance to solid-state devices used for energy storage applications.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2022

Estimating the Likelihood of GHG Concentration Scenarios From Probabilistic Integrated Assessment Model Simulations

The climate scenarios that form the basis for current climate risk assessments have no assigned probabilities, and this impedes the analysis of future climate risks. This paper proposes an approach to estimate the probability of carbon dioxide (CO 2 ) concentration scenarios used in key climate change modeling experiments. It computes the CO 2 emissions compatible with the concentrations prescribed by Coupled Model Intercomparison Project Phase 5 (CMIP5) and CMIP6 experiments. The distribution of these compatible cumulative emissions is interpreted as the likelihood of future emissions given a concentration pathway. Using Bayesian analysis, the probability of each pathway can be estimated from a probabilistic sample of future emissions. The approach is demonstrated with five probabilistic CO 2 emission simulation ensembles from four Integrated Assessment Models (IAM), leading to independent estimates of the likelihood of the CO 2 concentration of Representative Concentration Pathways (RCP) and Shared Socioeconomic Pathways (SSP). Results suggest that SSP5-8.5 is unlikely for the second half of the 21st century, but offer no clear consensus on which of the remaining scenarios is most likely. Estimates of likelihoods of CO 2 concentrations associated with RCP and SSP scenarios are affected by sampling errors, differences in emission sources simulated by the IAMs, and a lack of a common experimental framework for IAM simulations. These shortcomings, along with a small IAM ensemble size, limit the applicability of the results presented here. Novel joint IAM and the Earth System Model experiments are needed to deliver actionable probabilistic climate risk assessments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Metabolite concentrations, fluxes and free energies imply efficient enzyme usage

In metabolism, available free energy is limited and must be divided across pathway steps to maintain a negative Δ G throughout. For each reaction, Δ G is log proportional both to a concentration ratio (reaction quotient to equilibrium constant) and to a flux ratio (backward to forward flux). In this paper, we use isotope labeling to measure absolute metabolite concentrations and fluxes in Escherichia coli , yeast and a mammalian cell line. We then integrate this information to obtain a unified set of concentrations and Δ G for each organism. In glycolysis, we find that free energy is partitioned so as to mitigate unproductive backward fluxes associated with Δ G near zero. Across metabolism, we observe that absolute metabolite concentrations and Δ G are substantially conserved and that most substrate (but not inhibitor) concentrations exceed the associated enzyme binding site dissociation constant ( K m or K i ). Finally, the observed conservation of metabolite concentrations is consistent with an evolutionary drive to utilize enzymes efficiently given thermodynamic and osmotic constraints.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Concentrating solar thermoelectric generators with a peak efficiency of 7.4%

Concentrating solar power normally employs mechanical heat engines and is thus only used in large-scale power plants; however, it is compatible with inexpensive thermal storage, enabling electricity dispatchability. Concentrating solar thermoelectric generators (STEGs) have the advantage of replacing the mechanical power block with a solid-state heat engine based on the Seebeck effect, simplifying the system. The highest reported efficiency of STEGs so far is 5.2%. We report experimental measurements of STEGs with a peak efficiency of 9.6% at an optically concentrated normal solar irradiance of 211 kW m -2 , and a system efficiency of 7.4% after considering optical concentration losses. The performance improvement is achieved by the use of segmented thermoelectric legs, a high-temperature spectrally selective solar absorber enabling stable vacuum operation with absorber temperatures up to 600 °C, and combining optical and thermal concentration. Our work suggests that concentrating STEGs have the potential to become a promising alternative solar energy technology.

14 SOLAR ENERGY↗
DOE OSTI2021

SANS quantification of bound water in water-soluble polymers across multiple concentration regimes

Contrast-variation small-angle neutron scattering (CV-SANS) is a widely used technique for quantifying hydration water in soft matter systems, but it is predominantly applied in the dilute regime or for systems with a well-defined structure factor. Here, CV-SANS was used to quantify the number of hydration water molecules associating with three water-soluble polymers with different critical solution temperatures and types of water–solute interactions in dilute, semidilute, and concentrated solution through the exploration of novel methods of data fitting and analysis. Multiple SANS fitting workflows with varying levels of model assumptions were evaluated and compared to give insight into SANS model selection. These fitting pathways ranged from general, model-free algorithms to more standard form and structure factor fitting. In addition, Monte Carlo bootstrapping was evaluated as a method to estimate parameter uncertainty through simulation of technical replicates. The most robust fitting workflow for dilute solutions was found to be form factor fitting without CV-SANS ( i.e. polymer in 100% D 2 O). For semidilute and concentrated solutions, while the model-free approach can be mathematically defined for CV-SANS data, the addition of a structure factor imposes physical constraints on the optimization problem, suggesting that the optimal fitting pathway should include appropriate form and structure factor models. The measured hydration numbers were consistent with the number of tightly bound water molecules associated with each monomer unit, and the concentration dependence of the hydration number was largely governed by the chemistry-specific interactions between water and polymer. Polymers with weaker water–polymer interactions ( i.e. those with fewer hydration water molecules) were found to have more bound water at higher concentrations than those with stronger water–polymer interactions due to the increase in the number of forced water–polymer contacts in the concentrated system. This SANS-based method to count hydration water molecules can be applied to polymers in any concentration regime, which will lead to improved understanding of water–polymer interactions and their impact on materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Modeling of concentrating solar thermoelectric generators

The conversion of solar power into electricity is dominated by non-concentrating photovoltaics and concentrating solar thermal systems. Recently, it has been shown that solar thermoelectric generators (STEGs) are a viable alternative in the non-concentrating regime. This paper addresses here the possibility of STEGs being used as the power block in concentrating solar power systems. STEG power blocks have no moving parts, they are scalable, and they eliminate the need for an external traditional thermomechanical generator, such as a steam turbine or Stirling engine. Using existing skutterudite and bismuth telluride materials, concentrating STEGs can have efficiencies exceeding 10% based on a geometric optical concentration ratio of 45.

14 SOLAR ENERGY↗
DOE OSTI2016

Concentration nonlinearity of a suspension of transparent microspheres under the action of a gradient force in a periodically modulated laser field

Based on a one-dimensional Smoluchowski equation we have developed the theory of concentration nonlinearity of a suspension of transparent microspheres under the action of a gradient force in an interference laser field. The numerical solution of a system of recurrence equations resulting from the Smoluchowski equation after expansion of the microsphere concentration N(z,t) in the harmonic series has allowed us to determine the dependence of the concentration nonlinearity settling time on the intensity of the incident radiation. In the diffusion limit, we have derived the expression for the optical Kerr coefficient, which is found to be 8.5×10{sup −10} cm{sup 2} W{sup −1} for an aqueous suspension of latex microspheres with a radius of 1.17μm and a concentration of 6.5×10{sup 10} cm{sup −3}. Diffraction of a probe wave on a light-induced concentration grating is considered as a method for studying a nonlinear concentration response of an artificial highly efficient nonlinear medium for laser radiation of long pulse duration. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

EVOLUTION OF LOW MASS GALACTIC SUBHALOS AND DEPENDENCE ON CONCENTRATION

We carry out a detailed study of the orbital dynamics and structural evolution of over 6000 subhalos in the Via Lactea II simulation, from infall to present. By analyzing subhalos with masses down to m=4×10{sup 5}M{sub ⊙}, we find that lower mass subhalos, which are not strongly affected by dynamical friction, exhibit behaviors qualitatively different from those found previously for more massive ones. Furthermore, there is a clear trend of subhalos that fell into the host earlier being less concentrated. We show that the concentration at infall characterizes various aspects of subhalo evolution. In particular, tidal effects truncate the growth of less concentrated subhalos at larger distances from the host; subhalos with smaller concentrations have larger infall radii. The concentration at infall is further shown to be a determining factor for the subsequent mass loss of subhalos within the host and also for the evolution of their internal structure in the v{sub max} – r{sub max} plane. Our findings raise the prospects of using the concentration to predict the tidal evolution of subhalos, which will be useful for obtaining analytic models of galaxy formation, as well as for near field cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A differentiable model of the evolution of dark matter halo concentration

ABSTRACT We introduce a new model of the evolution of the concentration of dark matter haloes, c(t). For individual haloes, our model approximates c(t) as a power law with a time-dependent index, such that at early times, concentration has a nearly constant value of c ≈ 3–4, and as cosmic time progresses, c(t) smoothly increases. Using large samples of halo merger trees taken from the Bolshoi–Planck and MultiDark Planck 2 cosmological simulations, we demonstrate that our three-parameter model can approximate the evolution of the concentration of individual haloes with a typical accuracy of 0.1 dex for $t\gtrsim 2\, {\rm Gyr}$ for all Bolshoi–Planck and MultiDark Planck 2 haloes of present-day peak mass $M_{0}\gtrsim 10^{11.5}\, {\rm M}_{\odot }$. We additionally present a new model of the evolution of the concentration of halo populations, which we show faithfully reproduces both average concentration growth and the diversity of smooth trajectories of c(t), including capturing correlations with halo mass and halo assembly history. Our publicly available source code, diffprof, can be used to generate Monte Carlo realizations of the concentration histories of cosmologically representative halo populations. diffprof is differentiable due to its implementation in the jax autodiff library, which facilitates the incorporation of our model into existing analytical halo model frameworks.

Stevanovich, Dash↗
DOE OSTI2015

Origin of the crossover between a freezing and a structural transition at low concentration in the relaxor ferroelectric K 1-x Li x TaO 3

The origin of the relaxor behavior in K 1-x Li x TaO 3 (KLT) and other disordered perovskites is now recognized to be due to the reorientation of the polar nanodomains formed by the correlated dipoles of off-center ions. The collective dynamics of these systems evolve through several temperature stages. On decreasing temperature below the so-called Burns temperature T B , individual dipoles become correlated within nanosized regions. On further cooling, the slow dynamics of these polar regions allows local lattice distortions to take place and the formation of polar nanodomains at T* < T B . At still lower temperature, some relaxors undergo a phase transition while others do not. In KLT, there is a critical Li concentration x c = 0.022 above which the system undergoes a structural transition at T c , and below which it freezes in a dipole glass state at T f . To better understand the nature of this critical concentration, the changes that occur upon crossing it and the nature of the dipole glass state, the collective dynamics of KLT have been studied by dielectric spectroscopy and neutron diffraction for two Li concentrations (x = 0.026 and 0.018), close to but straddling the critical concentration x c . Two very different transitional behaviors are observed. Just below this critical concentration, KLT displays critical slowing down and the onset of freezing as seen in hydrogen-bonded molecular ferroelectrics, while just above this concentration, KLT undergoes a first-order structural transition.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Precipitate growth kinetics under inhomogeneous concentration fields using a phase-field model

We investigate precipitation dynamics in the presence of a local solute gradient using phase-field simulations. During the homogenization heat treatment of the solidified Inconel 718 alloy, high Nb concentration within the Laves phases or at the core of the secondary arms results in Nb diffusion into the γ matrix. The volume fraction and spatial distribution of precipitation during subsequent annealing can be controlled by tailoring the Nb concentration gradient in the matrix during homogenization. We use a surrogate Ni-Fe-Nb alloy for Inconel 718 to explore the growth dynamics of δ precipitates related to the local Nb concentration levels. The simulations indicate that in the presence of a Nb concentration gradient the growth rate of δ precipitates is higher than in a matrix of uniform average Nb concentration. The higher growth rate is a result of the higher local thermodynamic driving force at the interface between the solute-rich matrix and the δ interface. Here, we propose a phenomenological model to describe the diffusion-controlled growth kinetics of the δ phase under a solute concentration gradient.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Systematic Investigation of the Effects of Standard-Sample Concentration Mismatch during Fe Isotope Measurement by MC-ICP-MS

Advances in multi-collector inductively coupled plasma-mass spectrometry (MC-ICP-MS) have led to the widespread use of iron (Fe) isotopes to elucidate the (bio)geochemical history of a range of environments. To generate Fe isotope ratio measurements, standard-sample bracketing (SSB) is commonly used to correct for instrumental mass bias inherent to MC-ICP-MS. However, SSB is only accurate when sample and isotope standard Fe concentrations match, in addition to the bulk solution matrix. When the Fe concentrations differ, Fe isotope ratio measurement results may be inaccurate, a phenomenon known as the "self-induced matrix effect." Here, this study systematically characterised the self-induced matrix effect for dry plasma Fe isotope ratio measurements on three MC-ICP-MS instruments and three introduction systems. Our extensive dataset indicates that: (1) the degree of mass bias is consistent regardless of MC-ICP-MS front-end design, (2) the degree of mass bias becomes less reproducible as the concentration difference between the sample and bracketing standard increases, and (3) this applies to both pure Fe solutions and solutions from geological materials. This study reinforces the requirement to match bracketing standard and sample concentrations within 10% and provides a correction method for that fall beyond the recommended concentration range to subsequently allow for proper concentration matching during SSB.

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

Optimization of the thrombin generation test components to measure potency of factor VIII concentrates

Introduction The thrombin generation test (TGT) is used both as a global haemostasis assay, and to compare activities of coagulation factor concentrates that have been spiked into patient plasma. However, TGT has not been systematically optimized to evaluate factor VIII (FVIII) product potency. Aims To improve the sensitivity of TGT to FVIII and allow a comparative analysis of the thrombin generating capacities of FVIII concentrates against reference preparations with known FVIII activity. Methods Concentrations of TGT components (analytical variables) were assessed to maximize the linearity and range of responses to the concentration of FVIII. Results We optimized the range and sensitivity of the TGT assay with respect to FVIII through the addition of FXIa to the assay. Other parameters that were adjusted, i.e. tissue factor (TF), procoagulant lipids and plasma concentrations, did not improve the ability of the assay to measure both high and very low levels of FVIII. In the optimized TF/FXIa‐activated TGT assay, all thrombin generation curve parameters were suitable for FVIII quantification, but thrombin peak height and maximal velocity demonstrated better linearity in the desired FVIII range. We found that the optimized TF/FXIa‐activated TGT has a wider range of sensitivity to FVIII than a commercially available TGT. Additionally, we demonstrated that the TF/FXIa‐activated assay performs adequately by comparing potency measurements of five commercially available FVIII products using TGT and traditional chromogenic and one‐stage clotting assays. Conclusions The optimized TGT assay can be used to quantify and compare the thrombin generating capacities of FVIII concentrates.

Jha, N. K.↗