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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Ion counting in supercapacitor electrodes using NMR spectroscopy

19 F NMR spectroscopy has been used to study the local environments of anions in supercapacitor electrodes and to quantify changes in the populations of adsorbed species during charging. In the absence of an applied potential, anionic species adsorbed within carbon micropores (in-pore) are distinguished from those in large mesopores and spaces between particles (ex-pore) by a characteristic nucleus-independent chemical shift (NICS). Adsorption experiments and two-dimensional exchange experiments confirm that anions are in dynamic equilibrium between the in- and ex-pore environments with an exchange rate in the order of tens of Hz. 19 F in situ NMR spectra recorded at different charge states reveal changes in the intensity and NICS of the in-pore resonances, which are interpreted in term of changes in the population and local environments of the adsorbed anions that arise due to the charge-storage process. A comparison of the results obtained for a range of electrolytes reveals that several factors influence the charging mechanism. For a tetraethylammonium tetrafluoroborate electrolyte, positive polarisation of the electrode is found to proceed by anion adsorption at a low concentration, whereas increased ion exchange plays a more important role for a high concentration electrolyte. In contrast, negative polarization of the electrode proceeds by cation adsorption for both concentrations. For a tetrabutylammonium tetrafluoroborate electrolyte, anion expulsion is observed in the negative charging regime; this is attributed to the reduced mobility and/or access of the larger cations inside the pores, which forces the expulsion of anions in order to build up ionic charge. Significant anion expulsion is also observed in the negative charging regime for alkali metal bis(trifluoromethane)sulfonimide electrolytes, suggesting that more subtle factors also affect the charging mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Using in operando diffraction to relate lattice strain with degradation mechanism in a NMC battery

Crystallographic structural changes in a commercial 5 Ah prismatic graphite–NMC battery were investigated during its operation using energy-dispersive X-ray diffraction. The characteristic diffraction peaks for the anode and cathode were identified, and their peak positions were linked to the charge–discharge cycle of the battery. Here, the edge of the negative terminal of battery was shown to undergo irregular cycling behavior. Stresses developed at the battery layer interfaces were proposed to be the source for this deterioration, which limits the lifetime of the battery. The effect of pulse discharge on strain in cathode has also been studied.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Gas-Phase Reactivity of Carbonate Ions with Sulfur Dioxide: an Experimental Study of Clusters Reactions

The reactivity of carbonate cluster ions with sulfur dioxide has been investigated in the gas phase by mass spectrometric techniques. SO{sub 2} promotes the displacement of carbon dioxide from carbonate clusters through a stepwise mechanism, leading to the quantitative conversion of the carbonate aggregates into the corresponding sulfite cluster ions. The kinetic study of the reactions of positive, negative, singly, and doubly charged ions reveals very fast and efficient processes for all the carbonate ions. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

A multinuclear static NMR study of geopolymerisation

Geopolymers are inorganic binders obtained by alkali activation of aluminosilicates. While the structure of geopolymers is now well understood, the details of the geopolymerisation reaction and their impact on the rheology of the paste remain uncertain. In this work, we follow the elastic properties of a paste made with metakaolin and sodium silicate solution. After the first sharp increase of elastic modulus occurring a few hundred of seconds after mixing and related to the heterogeneous formation of an alumina–silicate gel with a molar ratio Si/Al < 4 located at the grains boundaries, we focus on the progressive increase in elastic modulus on a period of few hours during the setting of the geopolymer. In this study, we combine the study of rheological properties of the paste with {sup 23}Na, {sup 27}Al and {sup 29}Si static NMR measurement in order to better understand the origin of this second increase in elastic modulus. Our results show that, after a few hours, Al and Na evolution in the liquid phase are concomitant. This suggests the precipitation of an aluminosilicate phase where Al is in tetrahedral position and Na compensates the charge. Furthermore, Si speciation confirms this result and allows us to identify the precipitation of a product, which has a chemical composition close to the final composition of geopolymer. This study provides strong evidence for a heterogeneous formation of an aluminosilicate glass directly from the first gel and the silicate solution without the need for a reorganisation of Gel 1 into Gel 2.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The structures and properties of the new two-dimensional inorganic–organic hybrid materials based on the molybdate chains

A series of inorganic organic hybrid materials based on polyoxometalates(POMs), namely, [M{sup II}(HL){sub 2}(H{sub 2}O){sub 2}][Mo{sup VI}{sub 6}O{sub 20}] [M=Co (1), Ni (2), Cu (3), Zn (4)], [Mn{sup IV}L{sub 2}(H{sub 2}O){sub 2}][Mo{sup VI}{sub 6}O{sub 20}] (5), and (HL){sub 3}PMO{sub 12}O{sub 40} (6) [L=3-(4-pyridyl)pyrazole], have been synthesized. The compounds have been characterized by elemental analysis, powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction. The results from single-crystal X-ray diffraction indicate that 1–5 are isostructural. It is worth noting that the polyanions are bridged by Mo–O–Mo to form 1D inorganic chains, which are further connected via M ions to form 2D nets. In compound 6, the ligands are used as the positive ions to balance the charge of the compound. Moreover, the magnetic properties of compound 5 have also been investigated in detail. - Graphical abstract: In complex 1, The Co ion is six coordinated by four oxygen atoms from two Mo{sub 6}O{sub 20} and two water molecules, and two N atoms from two different ligand. It is noticeable that there is an one-dimensional chain molybdate, which is combined by O–Mo–O, then the chain parallel with each other, the Mo{sub 6} anion acts as a bidentate ligand providing O7 atoms to bridge CoII ions to form a 2D inorganic layer. Finally every nets become 3D structure by hydrogen bond. - Highlights: • Novel inorganic–organic hybrid materials have been prepared. • Compounds 1–5 contain the 1D molybdate chains composed of (MoO{sub 6}) octahedra. • The 1D chains parallel with each other to form a 2D inorganic layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Monovalent and Divalent Cations at the a-Al2O3(0001)/Water Interface: How Cation Identity Affects Interfacial Ordering and Vibrational Dynamics

Mineral oxide-water interfaces are important for a wide range of industrial, geochemical, and biological processes. The reactivity of these interfaces is strongly impacted by the presence of ions. Thus, it is critical to understand how ions alter the interfacial environment. This can be achieved by measuring the changes in the structure and vibrational dynamics of interfacial water induced by the presence of ions in close vicinity to the mineral surface. The a-Al2O3(0001) surface represents a flexible platform to study the effect of ions on interfacial aqueous environments at positive, neutral and negative surface charge. Using vibrational sum frequency generation (vSFG) in the frequency and time domain, we investigate how monovalent and divalent cations affect the hydrogen bonding environment of the first few layers of interfacial water next to a-Al2O3(0001). Our results indicate that monovalent cations, such as Li+, Na+, K+, and Cs+, appear to have lower binding affinities for the interface compared to Ca2+, Sr2+, and Ba2+. This leads to an interfacial region that is structured in a cation valence dependent manner. Addition of divalent cations at the negatively charged interface (pH 10) increases the spectral intensity in the 3400 cm-1 region compared to neat pH 10 H2O, in contrast to monovalent cations that only attenuate the vSFG signal. Time resolved vSFG measurements reveal that the O-H vibrational lifetime (T1) of interfacial species at pH 10 in the presence of NaCl and BaCl2 remains similar, but restructuring of the surface seen in steady state vSFG is manifested in the degree to which strongly hydrogen bonded species recover to their original populations post excitation. By tracking the accumulation of ions at the interface via the vSFG response, we can characterize the unique surface arrangements of interfacial water molecules induced by a range of monovalent and divalent cations at the a-Al2O3(0001)/water interface.

Piontek, Stefan↗
DOE OSTI2019

Controllable Single-Molecule Light Emission by Selective Charge Injection in Scanning Tunneling Microscopy

Tunneling electron-induced light emission in scanning tunneling microscopy (STM) has recently been explored as a novel light source with tunable properties. In this work, using first-principles-based atomistic simulations, we study the STM-induced luminescence of a single free-base phthalocyanine (H 2 Pc) molecule and present a way to control the emission frequency of the STM molecular junction by precisely controlling the charge injection at different molecular positions. The luminescence is found to be directly related to the spatial distribution of the molecular states and thus depends sensitively on the tip position. Through careful refinement of the chemical structures, devices with desirable frequencies at different parts of the emitting unit can be designed. Our report has profound implications for applications in nanoscale optoelectronics and future hybrid electronic-photonic circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO 2 -electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitance of the EDL under basic relative to acidic conditions, originating from the higher affinity of the cations for the oxide surface, is found to give rise to distinct charging mechanisms on negative and positive surfaces. Our results are validated by the agreement between the computed EDL capacitance and experimental data.

Chemical physics↗
DOE OSTI2026

A photochargeable semiconductor for highly efficient dehydrogenative coupling of amines

The development of materials with high photocatalytic efficiency is essential for sustainable chemical transformations. Here, in this work, we introduce photochargeable zinc indium sulfide nanocrystals with notable charge storage capacity, enabling highly efficient photocatalytic dehydrogenative coupling of amines. Combined with a nickel cocatalyst, the nanocrystals deliver diamines and hydrogen at rates exceeding 120 mmol per gram of photocatalyst per hour, with > 95% selectivity and an apparent quantum efficiency of up to 39.4% under ambient conditions. The system exhibits excellent scalability, demonstrated by a reaction on a 20-g scale, and broad versatility in promoting amino acid ester coupling and polymerization reactions with concurrent hydrogen evolution. Mechanistic studies attribute the photocharging capability of zinc indium sulfide nanocrystals to in situ-generated trap states such as sulfur vacancies, which extend hydrogen production into the dark catalytic cycle and enhance the overall charge utilization efficiency. These findings position photochargeable semiconductors as promising platforms for a wide range of photocatalytic applications.

nanoscale devices↗
DOE OSTI2022

Implementing the donor–acceptor approach in electronically conducting copolymers via electropolymerization

Electropolymerization has become a convenient method for synthesizing and characterizing complex organic copolymers having intrinsic electronic conductivity, including the donor (D)–acceptor (A) class of electronically conducting polymers (ECPs). This review begins with an introduction to the electrosynthesis of common second-generation ECPs. The information obtainable from electroanalytical studies, charge carriers such as polarons (positive and negative) and bipolarons (positive and negative) and doping will be discussed. The evolutionary chain of ECPs is then presented. ECPs comprising electron-rich D and electron-deficient A moieties have been shown to possess intrinsic electronic conductivity and unique optical and electronic properties. They are third generation ECPs and electropolymerization of mixtures of D and A leads to stoichiometrically controlled block copolymers. These D–A type ECPs are discussed on the basis of selected representative materials. Since the discovery of electropolymerization as a powerful tool to synthesize copolymers of conjugated monomers with a pre-determined ratio of D and A repeat units present in the polymer, the field of D–A type ECPs has grown considerably and the literature available since 2004 to 2021 is summarized and tabulated. Electronic and optical properties of the materials determined by computational chemistry are presented. The data obtained from electrochemical and optical methods are compared with those obtained from computational methods and reasons for discrepancies are given. The literature on the concept of electropolymerization extended to synthesizing triblock and many-block copolymers is reviewed. Finally, applications of D–A polymers in optoelectronic devices (organic solar cells and field-effect transistors) and in bio-imaging are explained quoting appropriate examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Hyperdiffusion of dust particles in a turbulent tokamak plasma

In this work, the effect of plasma turbulence on the trajectories of dust particles is investigated for the first time. The dynamics of dust particles is computed using the ad hoc developed Dust Injection Simulator code, using a 3D turbulent plasma background computed with the TOKAM3X code. As a result, the evolution of the particle trajectories is governed by the ion drag force, and the shape of the trajectory is set by the Stokes number St∝a d /n 0 , with a d the dust radius and n 0 the density at the separatrix. The plasma turbulence is observed to scatter the dust particles, exhibiting a hyperdiffusive regime in all cases. The amplitude of the turbulent spread of the trajectories Δr 2 is shown to depend on the ratio Ku/St, with Ku∝u rms the Kubo number and urms the fluctuation level of the plasma flow. These results are compared with a simple analytical model, predicting Δr 2 ∝(Ku/St) 2 t 3 , or Δr 2 ∝(u rms n 0 /a d ) 2 t 3 . As the dust is heated by the plasma fluxes, thermionic emission sets the dust charge, originally negative, to slightly positive values. This results in a substantial reduction of the ion drag force through the suppression of its Coulomb scattering component. The dust grain inertia is then no longer negligible and drives the transition from a hyperdiffusive regime toward a ballistic one.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Performance in beam tests of irradiated Low Gain Avalanche Detectors for the ATLAS High Granularity Timing Detector

The High Granularity Timing Detector (HGTD) will be installed in the ATLAS detector to mitigate pile-up effects during the High Luminosity (HL) upgrade of the Large Hadron Collider (LHC) at CERN. The design of the HGTD is based on the use of Low Gain Avalanche Detectors (LGADs), with an active thickness of 50 μm, that allow to measure with high-precision the time of arrival of particles. The HGTD will improve the particle-vertex assignment by measuring the track time with a resolution ranging from approximately 30 ps at the beginning of the HL-LHC operations to 50 ps at the end. Performances of several unirradiated, as well as neutron- and proton-irradiated, LGAD sensors from different vendors have been measured in beam test campaigns during the years 2018 and 2019 at CERN SPS and DESY. This paper presents the results obtained with data recorded by an oscilloscope synchronized with a beam telescope which provides particle position information within a resolution of a few μm. Collected charge, time resolution and hit efficiency are presented. In addition to these properties, the charge uniformity is also studied as a function of the position of the incident particle inside the sensor pad.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A Novel Honeycomb-DD Multi Coil Design for Wireless Power Transfer Systems

Wireless power transfer (WPT) technology has received significant attention recently as an alternative charging method for batteries in a wide range of power levels. In the literature, many types of coil structures have been well-studied. Honeycomb coil arrays, which have been used mostly for low-power applications, have not been well-studied for high-power-level applications. In this paper, a novel honeycomb-DD coil design is proposed for high-power wireless battery charging systems. The proposed coil design with step by step design process is given and Finite Element Analysis (FEA) was performed to observe the full performance characteristics of the system for a 100 kW system. In addition, the misalignment tolerance of the proposed system was observed by shifting the secondary side charging pad at different misalignment positions, and the electromagnetic compatibility to the standards was investigated. The core and strand losses were obtained. The results show that the honeycomb coil array provides high coupling coefficient and better misalignment tolerance, making it a potential coil topology for WPT applications.

Aydin, Emrullah↗
DOE OSTI2014

Modeling Lithium Movement over Multiple Cycles in a Lithium-Metal Battery

This paper builds on the work by Ferrese et al. [J. Electrochem., 159, A1615 (2012)], where a model of a lithium-metal battery with a LiyCoO2 positive electrode was created in order to predict the movement of lithium in the negative electrode along the negative electrode/separator interface during cell cycling. In this paper, the model is expanded to study the movement of lithium along the lithium-metal anode over multiple cycles. From this model, it is found that when a low percentage of lithium at the negative electrode is utilized, the movement of lithium along the negative electrode/separator interface reaches a quasi steady state after multiple cycles. This steady state is affected by the slope of the open-circuit-potential function in the positive electrode, the rate of charge and discharge, the depth of discharge, and the length of the rest periods. However, when a high percent of the lithium at the negative electrode is utilized during cycling, the movement does not reach a steady state and pinching can occur, where the lithium nearest the negative tab becomes progressively thinner after cycling. This is another nonlinearity that leads to a progression of the movement of lithium over multiple cycles. (C) 2014 The Electrochemical Society.

Ferrese, A↗
DOE OSTI2021

Hyperdiffusion of dust particles in a turbulent tokamak plasma

The effect of plasma turbulence on the trajectories of dust particles is investigated for the first time. The dynamics of dust particles is computed using the ad-hoc developed Dust Injection Simulator code, using a 3D turbulent plasma background computed with the TOKAM3X code. As a result, the evolution of the particle trajectories is governed by the ion drag force, and the shape of the trajectory is set by the Stokes number $St\propto a_d/n_0$, with $a_d$ the dust radius and $n_0$ the density at the separatrix. The plasma turbulence is observed to scatter the dust particles, exhibiting a hyperdiffusive regime in all cases. The amplitude of the turbulent spread of the trajectories $\Delta r^2$ is shown to depend on the ratio $Ku/St$, with $Ku\propto u_{rms}$ the Kubo number and $u_{rms}$ the fluctuation level of the plasma flow. These results are compared with a simple analytical model, predicting $\Delta r^2\propto (Ku/St)^2t^3$, or $\Delta r^2\propto (u_{rms}n_0/a_d)^2t^3$. As the dust is heated by the plasma fluxes, thermionic emission sets the dust charge, originally negative, to slightly positive values. This results in a substantial reduction of the ion drag force through the suppression of its Coulomb scattering component. The dust grain inertia is then no longer negligible, and drives the transition from a hyperdiffusive regime towards a ballistic one.

dust↗
DOE OSTI2016

In-situ X-ray Nanocharacterization of Defect Kinetics in Chalcogenide Solar Cell Materials

For decades the optimization of polycrystalline absorbers has been done using an Edisonian approach, where trial and error and complex design of experiments in large parameter spaces have driven efficiencies to the record values we see today – CIGS at 22.5%, 22.1% for CdTe, 21.3% for high purity multi-crystalline silicon. Appropriate growth parameters are critical to ensure good quality crystals with low concentration of structural defects - low dislocation density and large grain sizes. However, to bridge the gap between the efficiencies today and the fundamental Shockley-Queisser limit for these materials a much more fundamental understanding of the role and interaction between composition, structure, defect density and electrical properties is required. In recent years multiple novel characterization techniques have shown the potential that nanoscale characterization can have in deciphering the composition of grain boundaries in materials like CIGS and CdTe. However, high resolution has come at the cost of small sampling areas and number of specimens, making it extremely difficult to draw conclusions based on the characteristic small sampling sizes. The missing links thus far have been: (1) the lack of statistical meaningfulness of the nanosclae studies and (2) the direct correlation of compositional variations to electrical performance with nanoscale resolution. In this work we present the use of synchrotron-based nano-X-ray fluorescence microscopy (nano-XRF), x-ray absorption nanospectroscopy (nano-XAS) coupled with nano-x-ray beam induced current (nano-XBIC) as ideal tools for investigating elemental, chemical and electrical properties of large areas of solar cell materials at the sub-micron scale with very high sensitivity. We show how the technique can provide statistical valuable information regarding the elemental segregation in CIGS and the direct correlation to current collection. For example, we demonstrate that Cu and Ga (and with that, CGI and GGI) correlate positively, and In negatively with charge collection efficiency for cells with low Ga content, both at grain boundaries and in grain cores. For cells with high Ga content, the charge collection efficiency depends to much lesser extent on the elemental distribution. The objective is three folded: (1) develop an x-ray in-situ microscopy capability to simulate growth and processing conditions, (2) apply it to elucidate performance-governing defect kinetics in chalcogenide solar cell materials, and (3) to study approaches to engineer materials from the nanoscale up. The development of these capabilities will enable experimental characterization to take place under actual processing and operating conditions and it will have impact well beyond the proposed research, enabling future studies on a large variety of materials system where electronic properties depend on underlying structural or chemical inhomogeneities.

14 SOLAR ENERGY↗
DOE OSTI2019

Measurement of the Beam Asymmetry for the ETA and ETA Prime Mesons with the GlueX Experiment

The GlueX Experiment in Hall D at Jefferson Lab ultimately aims to provide evidence of hybrid mesons, quark-antiquark pairs with gluonic excitations, which are predicted by quantum chromodynamics calculations on the lattice. GlueX features a linearly-polarized photon beam incident on a liquid hydrogen target and a nearly-four-pi hermetic detector capable of measuring positions and momenta of both charged and neutral final state particles generated in the target. The short-term physics goals of GlueX are to measure observables and properties of the known particles, especially those that are likely decay products of hybrids, such as the eta and eta-prime mesons. An overview of the detector subsystems and the long-term physics goals of GlueX are presented, along with analyses on the Sigma beam asymmetry of the eta and eta-prime mesons. The measurements of Sigma are presented versus the four-momentum transfer squared using a photon beam energy of 8.2-8.8 GeV in the three main decay channels of the eta (eta -> 2gamma, eta -> pi+pi-pi0, and eta -> 3pi0) and the largest branching fraction decay channel of the eta-prime (eta-prime -> pi+pi-eta, with eta -> 2gamma). These are the first results for the beam asymmetry of the eta-prime measured at this beam energy. The results, which are in agreement with past published measurements for the eta by GlueX and with modern theory predictions for the eta and eta-prime, indicate a dominance of natural parity exchange in the resonance production mechanism.

Beattie, Tegan↗