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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Concentrated dual-cation electrolyte strategy for aqueous zinc-ion batteries

Rechargeable Zn-ion batteries are highly promising for stationary energy storage because of their low cost and intrinsic safety. However, due to the poor reversibility of Zn anodes and dissolution of oxide cathodes, aqueous Zn-ion batteries encounter rapid performance degradation when operating in conventional low-concentration electrolytes. Herein, we demonstrate that an aqueous Zn2+ electrolyte using a supporting Na salt at a high concentration is efficient to address these issues without sacrificing the power densities, cycling stability, and safety of zinc-ion batteries. We show that the high-concentration solute minimizes the number of free water molecules and the changes in the electronic state of the electrolyte. A combination of experimental and theoretical investigations reveals that a unique interphase, formed on the Zn anode, enables reversible and uniform Zn plating. Utilizing a cathode of sodium vanadate synthesized through a scalable strategy, the Zn–sodium vanadate battery with the concentrated bi-cation electrolyte shows improved cycling stability, decent rate performance, and low self-discharge. This work provides new insights on electrolyte engineering to achieve high-performance aqueous batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Effect of metallosupramolecular polymer concentration on the synthesis of poly[n]catenanes

Poly[n]catenanes are a class of polymers that are composed entirely of interlocked rings. One synthetic route to these polymers involves the formation of a metallosupramolecular polymer (MSP) that consists of alternating units of macrocyclic and linear thread components. Ring closure of the thread components has been shown to yield a mixture of cyclic, linear, and branched poly[n]catenanes. Reported herein are investigations into this synthetic methodology, with a focus on a more detailed understanding of the crude product distribution and investigations into how the concentration of the MSP during the ring closing reaction impacts the resulting poly[n]catenanes. In addition to a better understanding of the molecular products obtained in these reactions, the results show that the concentration of the reaction can be used to tune the size and type of poly[n]catenanes accessed. At low concentrations the interlocked product distribution is limited to primarily oligomeric and small cyclic catenanes (number average molar mass $\overline{Mn}$ = 6.2 kg mol -1 , number of rings = 4). However, the same reaction at increased concentration can yield branched poly[n]catenanes with an $\overline{Mn}$ ca. 21 kg mol -1 and evidence of structures with as many as 640 interlocked rings (1000 kg mol -1 ).

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

Molecular concentration field design using closed-form steady-state solutions

Control over spatial concentration fields represents a fundamental challenge in designing synthetic biological systems and programmable soft materials. While nature creates morphogen gradients that orchestrate complex developmental processes, synthetic approaches have largely relied on empirical optimization and computationally intensive simulations. Here, we present an analytical framework for steady-state concentration fields generated by finite-sized localized sources in diffusion–degradation systems and derive closed-form solutions for one-, two-, and three-dimensional geometries. By expressing these solutions in dimensionless form, we show that gradient steepness and spatial structure are organized by the Thiele modulus, which captures the competition between diffusion and degradation length scales. The analysis reveals distinct design regimes: in degradation-dominated systems, gradient shape is governed by exponential decay and becomes dimension-independent, whereas in diffusion-dominated systems, gradient magnitude and extent follow dimension-dependent power-law scaling. Building on these results, we introduce a quantitative design strategy that uses threshold-based criteria to program concentration ranges by tuning physically accessible parameters, most directly the production rate, while holding transport and degradation properties fixed. Comparisons with numerical solutions and reported experimental systems demonstrate consistency with the predicted scaling behavior. Together, this work provides a generalizable and physically transparent framework for designing steady-state concentration fields in synthetic biological and soft matter systems, enabling predictive control of gradient-mediated organization without reliance on extensive numerical optimization.

Kim, Dong Woo [Johns Hopkins University, Baltimore↗
DOE OSTI2014

Effect of variation in indium concentration on the photosensitivity of chlorine doped In{sub 2}S{sub 3} thin films

Consequence of variation in Indium concentration in chlorine doped In2S{sub 3} thin films deposited by spray pyrolysis technique was studied. Chlorine was incorporated in the spray solution, using HCl and Indium concentration was varied by adjusting In/S ratio Interestingly, the photo response of all chlorine doped samples augmented compared to pristine samples; but the highest photosensitivity value of ∼2300 was obtained only when 36ml 0.5M HCl was added to the solution of In{sub 2}S{sub 3} having In/S=2/8. It was also observed that samples with high photosensitivity possess higher band gap and variation in sub band gap absoption levels were observed with increase in Indium concentration. The present study proved that concentration of Indium plays an important role in controlling the crystallinity and photosensitivity of chlorine doped samples.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Left-handed properties of manganite-perovskites La{sub 1-x}Sr{sub x}MnO{sub 3} at various dopant concentrations

The experimental study of Double Negative (DNG) state of electromagnetic wave propagating in lanthanum manganite-perovskites doped with strontium La{sub 1-x}Sr{sub x}MnO{sub 3} is provided firstly below individual Curie temperatures (in ferromagnetic metal state (FM) for La{sub 1-x}Sr{sub x}MnO{sub 3}). Various dopant concentrations are considered for ceramic specimens: x = 0.15; 0.225; 0.3; 0.45; 0.6. It is shown that dependence of the DNG-peak intensity on dopant concentration is sharply non-monotone with maximum at the dopant concentrations x = 0.225 – 0.3. This behaviour follows the change of Curie temperature with increase of dopant concentration in such substances. The obtained dependence of DNG peak intensity supports the opinion concerning the role of disorder in highly doped manganite-perovskite magnetic ceramics under study.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of asymmetric concentration profile on thermal conductivity in Ge/SiGe superlattices

The effect of the chemical composition in Si/Ge-based superlattices on their thermal conductivity has been investigated using molecular dynamics simulations. Simulation cells of Ge/SiGe superlattices have been generated with different concentration profiles such that the Si concentration follows a step-like, a tooth-saw, a Gaussian, and a gamma-type function in direction of the heat flux. The step-like and tooth-saw profiles mimic ideally sharp interfaces, whereas Gaussian and gamma-type profiles are smooth functions imitating atomic diffusion at the interface as obtained experimentally. Symmetry effects have been investigated comparing the symmetric profiles of the step-like and the Gaussian function to the asymmetric profiles of the tooth-saw and the gamma-type function. At longer sample length and similar degree of interdiffusion, the thermal conductivity is found to be lower in asymmetric profiles. Furthermore, it is found that with smooth concentration profiles where atomic diffusion at the interface takes place the thermal conductivity is higher compared to systems with atomically sharp concentration profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Three-dimensional concentration of light in deeply sub-wavelength, laterally tapered gap-plasmon nanocavities

Gap-plasmons (GP) in metal-insulator-metal (MIM) structures have shown exceptional performance in guiding and concentrating light within deep subwavelength layers. Reported designs to date exploit tapered thicknesses of the insulating layer in order to confine and focus the GP mode. Here, we propose a mechanism for the three dimensional concentration of light in planar MIM structures which exploits exclusively the lateral tapering of the front metallic layer while keeping a constant thickness of the insulating layer. We demonstrate that an array of tapered planar GP nanocavities can efficiently concentrate light in all three dimensions. A semi-analytical, one-dimensional model provides understanding of the underlying physics and approximately predicts the behavior of the structure. Three-dimensional simulations are then used to precisely calculate the optical behavior. Cavities with effective volumes as small as 10{sup −5} λ{sup 3} are achieved in an ultrathin MIM configuration. Our design is inherently capable of efficiently coupling with free-space radiation. In addition, being composed of two electrically continuous layers separated by an ultrathin dielectric spacer, it could find interesting applications in the area of active metamaterials or plasmonic photocatalysis where both electrical access and light concentration are required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pulse number controlled laser annealing for GeSn on insulator structure with high substitutional Sn concentration

Crystalline GeSn-on-insulator structures with high Sn concentration (>8%), which exceeds thermal equilibrium solid-solubility (∼2%) of Sn in Ge, are essential to achieve high-speed thin film transistors and high-efficiency optical devices. We investigate non-thermal equilibrium growth of Ge{sub 1−x}Sn{sub x} (0 ≤ x ≤ 0.2) on quartz substrates by using pulsed laser annealing (PLA). The window of laser fluence enabling complete crystallization without film ablation is drastically expanded (∼5 times) by Sn doping above 5% into Ge. Substitutional Sn concentration in grown layers is found to be increased with decreasing irradiation pulse number. This phenomenon can be explained on the basis of significant thermal non-equilibrium growth achieved by higher cooling rate after PLA with a lower pulse number. As a result, GeSn crystals with substitutional Sn concentration of ∼12% are realized at pulse irradiation of single shot for the samples with the initial Sn concentration of 15%. Raman spectroscopy and electron microscopy measurements reveal the high quality of the grown layer. This technique will be useful to fabricate high-speed thin film transistors and high-efficiency optical devices on insulating substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Catalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactions

We show that steady-state catalytic conversion in nanoporous materials can occur in a quasi-counter-diffusion mode with the reactant (product) concentration strongly decaying (growing) into the pore, but also with oscillations in the total concentration. These oscillations reflect the response of the fluid to the transition from an extended to a confined environment near the pore opening. We focus on the regime of strongly inhibited transport in narrow pores corresponding to single-file diffusion. Here, limited penetration of the reactant into the pores and the associated low reaction yield is impacted by strong spatial correlations induced by both reaction (non-equilibrium correlations) and also by intermolecular interactions (thermodynamic correlations). We develop a generalized hydrodynamic formulation to effectively describe inhibited transport accounting for the effect of these correlations, and incorporate this description of transport into appropriate reaction-diffusion equations. These equations accurately describe both shorter-range concentration oscillations near the pore opening and the longer-range mesoscale variation of concentration profiles in the pore (and thus also describe reaction yield). Success of the analytic theory is validated by comparison with a precise kinetic Monte Carlo simulation of an appropriate molecular-level stochastic reaction-diffusion model. As a result, this work elucidates unconventional chemical kinetics in interacting confined systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dual reactor for in situ/operando fluorescent mode XAS studies of sample containing low-concentration 3d or 5d metal elements

Transition metal elements are the most important elements of heterogeneous catalysts used for chemical and energy transformations. Many of these catalysts are active at a temperature higher than 400 °C. For a catalyst containing a 3d or 5d metal element with a low concentration, typically their released fluorescence upon the K-edge or L-edge adsorption of X-rays is collected for the analysis of chemical and coordination environments of these elements. However, it is challenging to perform in situ/operando X-ray absorption spectroscopy (XAS) studies of elements of low-energy absorption edges at a low concentration in a catalyst during catalysis at a temperature higher than about 450 °C. Here a unique reaction system consisting two reactors, called a dual reactor system, was designed for performing in situ or operando XAS studies of these elements of low-energy absorption edges in a catalyst at a low concentration during catalysis at a temperature higher than 450 °C in a fluorescent mode. This dual-reactor system contains a quartz reactor for preforming high-temperature catalysis up to 950 °C and a Kapton reactor remaining at a temperature up to 450 °C for collecting data in the same gas of catalysis. With this dual reactor, chemical and coordination environments of low-concentration metal elements with low-energy absorption edges such as the K-edge of 3d metals including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu and L edge of 5d metals including W, Re, Os, Ir, Pt, and Au can be examined through first performing catalysis at a temperature higher than 450 °C in the quartz reactor and then immediately flipping the catalyst in the same gas flow to the Kapton reactor remained up to 450 °C to collect data. The capability of this dual reactor was demonstrated by tracking the Mn K-edge of the MnO x /Na 2 WO 4 catalyst during activation in the temperature range of 300-900 °C and catalysis at 850 °C.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Intermediate-scale horizontal isoprene concentrations in the near-canopy forest atmosphere and implications for emission heterogeneity

The emissions, deposition, and chemistry of volatile organic compounds (VOCs) are thought to be influenced by underlying landscape heterogeneity at intermediate horizontal scales of several hundred meters across different forest subtypes within a tropical forest. Quantitative observations and scientific understanding at these scales, however, remain lacking, in large part due to a historical absence of canopy access and suitable observational approaches. Herein, horizontal heterogeneity in VOC concentrations in the near-canopy atmosphere was examined by sampling from an unmanned aerial vehicle (UAV) flown horizontally several hundred meters over the plateau and slope forests in central Amazonia during the morning and early afternoon periods of the wet season of 2018. Unlike terpene concentrations, the isoprene concentrations in the near-canopy atmosphere over the plateau forest were 60% greater than those over the slope forest. A gradient transport model constrained by the data suggests that isoprene emissions differed by 220 to 330% from these forest subtypes, which is in contrast to a 0% difference implemented in most present-day biosphere emissions models (i.e., homogeneous emissions). Finally, quantifying VOC concentrations, emissions, and other processes at intermediate horizontal scales is essential for understanding the ecological and Earth system roles of VOCs and representing them in climate and air quality models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Increasing phosphorus loss despite widespread concentration decline in US rivers

The loss of phosphorous (P) from the land to aquatic systems has polluted waters and threatened food production worldwide. Systematic trend analysis of P, a nonrenewable resource, has been challenging, primarily due to sparse and inconsistent historical data. Here, we leveraged intensive hydrometeorological data and the recent renaissance of deep learning approaches to fill data gaps and reconstruct temporal trends. We trained a multitask long short-term memory model for total P (TP) using data from 430 rivers across the contiguous United States (CONUS). Trend analysis of reconstructed daily records (1980–2019) shows widespread decline in concentrations, with declining, increasing, and insignificantly changing trends in 60%, 28%, and 12% of the rivers, respectively. Concentrations in urban rivers have declined the most despite rising urban population in the past decades; concentrations in agricultural rivers however have mostly increased, suggesting not-as-effective controls of nonpoint sources in agriculture lands compared to point sources in cities. TP loss, calculated as fluxes by multiplying concentration and discharge, however exhibited an overall increasing rate of 6.5% per decade at the CONUS scale over the past 40 y, largely due to increasing river discharge. Results highlight the challenge of reducing TP loss that is complicated by changing river discharge in a warming climate.

Science & Technology - Other Topics↗
DOE OSTI2015

Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. Here, we predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiD$_{\beta}$ , $\beta =0.25$ , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid–solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. Finally, we observed the formation of some D 2 molecules at high D concentrations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Beyond the usual suspects: methanogenic communities in eastern North American peatlands are also influenced by nickel and copper concentrations

Peatlands both accumulate carbon and release methane, but their broad range in environmental conditions means that the diversity of microorganisms responsible for carbon cycling is still uncertain. Here, we describe a community analysis of methanogenic archaea responsible for methane production in 17 peatlands from 36 to 53 N latitude across the eastern half of North America, including three metal-contaminated sites. Methanogenic community structure was analysed through Illumina amplicon sequencing of the mcrA gene. Whether metal-contaminated sites were included or not, metal concentrations in peat were a primary driver of methanogenic community composition, particularly nickel, a trace element required in the F 430 cofactor in methyl-coenzyme M reductase that is also toxic at high concentrations. Copper was also a strong predictor, likely due to inhibition at toxic levels and/or to cooccurrence with nickel, since copper enzymes are not known to be present in anaerobic archaea. Here, the methanogenic groups Methanocellales and Methanosarcinales were prevalent in peatlands with low nickel concentrations, while Methanomicrobiales and Methanomassiliicoccales were abundant in peatlands with higher nickel concentrations. Results suggest that peat-associated trace metals are predictors of methanogenic communities in peatlands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Concentration–Mass relation of massive, dynamically relaxed galaxy clusters: agreement between observations and ΛCDM simulations

ABSTRACT The relationship linking a galaxy cluster’s total mass with the concentration of its mass profile and its redshift is a fundamental prediction of the Cold Dark Matter (CDM) paradigm of cosmic structure formation. However, confronting those predictions with observations is complicated by the fact that simulated clusters are not representative of observed samples where detailed mass profile constraints are possible. In this work, we calculate the symmetry-peakiness-alignment (SPA) morphology metrics for maps of X-ray emissivity from the three hundred project hydrodynamical simulations of galaxy clusters at four redshifts, and thereby select a sample of morphologically relaxed, simulated clusters, using observational criteria. These clusters have on average earlier formation times than the full sample, confirming that they are both morphologically and dynamically more relaxed than typical. We constrain the concentration–mass–redshift relation of both the relaxed and complete sample of simulated clusters, assuming power-law dependences on mass (κm) and 1 + z (κζ), finding κm = −0.12 ± 0.07 and κζ = −0.27 ± 0.19 for the relaxed subsample. From an equivalently selected sample of massive, relaxed clusters observed with Chandra, we find κm = −0.12 ± 0.08 and κζ = −0.48 ± 0.19, in good agreement with the simulation predictions. The simulated and observed samples also agree well on the average concentration at a pivot mass and redshift providing further validation of the ΛCDM paradigm in the properties of the largest gravitationally collapsed structures observed. This also represents the first clear detection of decreasing concentration with redshift, a longstanding prediction of simulations in data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗