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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Speciation of CuCl and CuCl 2 Thiol-Amine Solutions and Characterization of Resulting Films: Implications for Semiconductor Device Fabrication

Thiol-amine mixtures are an attractive medium for the solution processing of semiconducting thin films because of their remarkable ability to dissolve a variety of metals, metal chalcogenides, metal salts, and chalcogens. However, very little is known about their dissolution chemistry. Electrospray ionization high-resolution tandem mass spectrometry and X-ray absorption spectroscopy were employed in this study to identify the species formed upon dissolution of CuCl and CuCl 2 in 1-propanethiol and n -butylamine. Copper was found to be present exclusively in the 1+ oxidation state for both solutions. The copper complexes detected include copper chlorides, copper thiolates, and copper thiolate chlorides. No complexes of copper with amines were observed. Additionally, alkylammonium ions and alkylammonium chloride adducts were observed. These findings suggest that the dissolution is initiated by proton transfer from the thiol to the amine, followed by coordination of the thiolate anions with copper cations. Interestingly, the mass and X-ray absorption spectra of the solutions of CuCl and CuCl 2 in thiol-amine were essentially identical. However, dialkyl disulfides were identified by Raman spectroscopy as an oxidation product only for the copper(II) solution, wherein copper(II) had been reduced to copper(I). Analysis of several thiol-amine pairs suggested that the dissolution mechanism is quite general. Finally, analysis of thin films prepared from these solutions revealed persistent chlorine impurities, in agreement with previous studies. These impurities are explained by the mass spectrometric finding that chloride ligands are not completely displaced by thiolates upon dissolution. These results suggest that precursors other than chlorides will likely be preferred for the generation of high-efficiency copper chalcogenide films, despite the reasonable efficiencies that have been obtained for films generated from chloride precursors in the past.

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

Nonlinear Scaling of Water–Ion Interactions and Dynamics in Alkaline Solutions

Water-ion interactions govern many solvent properties critical to solution-phase chemistry and the behavior of liquid water. The water-ion interactions in alkaline conditions were probed using two-dimensional infrared spectroscopy (2D IR), small-angle x-ray scattering (SAXS), and nuclear magnetic resonance spectroscopy (NMR). Energy transfer between the donor molecule KSeCN, used as a 2D IR probe, and the acceptor molecule NaOD was used to track the average separation distance of ions in a D 2 O solution, while SAXS measurements showed effects in the bulk D 2 O solvent. Here, we observe consistent nonlinear scaling in the SeCN - and OD - average separation distance as a function of NaOD concentration while bulk solution D 2 O-to-D 2 O average separation distance remained highly linear. Ultrafast measurements of solution dynamics via 2D IR and polarization-selective pump-probe spectroscopy show consistent scaling in correlation times as a function of concentration. These results suggests that the SeCN - and OD - anions participate in a water-ion network that significantly reduces the degrees of freedom for the distribution of ions in solution below the standard stochastic for ion distribution.

2D IR Spectroscopy↗
DOE OSTI2020

Solution Blowing Synthesis of Li-Conductive Ceramic Nanofibers

Solid state electrolytes (SSEs) offer great potential to enable high-performance and safe lithium (Li) batteries. However, the scale-up synthesis and processing of SSEs is a major challenge. In this work, three-dimensional networks of lithium lanthanum titanite (LLTO) nanofibers are produced through a scale-up technique based on solution blowing. Compared with the conventional electrospinning method, the solution blowing technique enables high-speed fabrication of SSEs (e.g., 15 times faster) with superior productivity and quality. Additionally, the room-temperature ionic conductivity of composite polymer electrolytes (CPEs) formed from solution-blown LLTO fibers is 70% higher than the ones formed from electrospun fibers (1.9 x 10 -4 vs 1.1 x 10 -4 S cm -1 for 10 wt % LLTO fibers). Furthermore, the cyclability of the CPEs made from solution-blown fibers in the symmetric Li cell is more than 2.5 times that of the CPEs made from electrospun fibers. These comparisons here show that solution-blown ion-conductive fibers hold great promise for applications in Li metal batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2010

An empirical correlation between the enthalpy of solution of aqueous salts and their ability to form hydrates

The ability of aqueous salt solutions to form hydrates by cooling them at ambient pressure is probed by infrared (IR) spectroscopy by examining the structure of the spectra in the hydrogen-bonding region (3,000 - 3,800 cm-1). A collection of 75 organic and inorganic salts in saturated solutions are examined. We have found a correlation between the enthalpy of solution of the salt and its ability to form a hydrate, namely that the salt’s enthalpy of solution is lower than the standard enthalpy of fusion of ice (6 kJ/mol). This observation can serve as an empirical rule that determines whether a salt will form a hydrate upon cooling from its aqueous solution.

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

Supersymmetric formulation of polytropic gas dynamics and its invariant solutions

In this paper, a supersymmetric extension of the polytropic gas dynamics equations is constructed through the use of a superspace involving two independent fermionic variables and two bosonic superfields. A superalgebra of symmetries of the proposed extended model is determined and a systematic classification of the one-dimensional subalgebras of this superalgebra is performed. Through the use of the symmetry reduction method, a number of invariant solutions of the supersymmetric polytropic gas dynamics equations are found. Several types of solutions are obtained including algebraic-type solutions and propagation waves (simple and double waves). Many of the obtained solutions involve arbitrary functions of one or two bosonic or fermionic variables. In the case where the arbitrary functions involve only the independent fermionic variables, the solutions are expressed in terms of Taylor expansions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Optical diagnostic of bipolar electrical discharges in HCl, KCl, and KOH solutions

In this work, the characteristics of the plasma generated in HCl, KCl, and KOH solutions were analyzed using electrical and optical diagnostic techniques. Electrical discharges were initiated between two tungsten electrodes. Current and voltage characteristics have shown the features of a spark discharge for all of the solutions used in the experiment. The reactive species identified in the optical emission spectra depended on the type of solution used to generate the plasma. The time evolution of the reactive species depended on the nature of the solution and on the polarity of the applied pulse. The absorption spectra of the OH radical (X{sup 2}{Pi}{yields} A{sup 2}{Sigma}{sup +}) were acquired when the voltage pulses were applied to the electrodes, with the intensity being lower in the regions between the pulses. The OH radical density was highest for the HCl solution plasma (2 x 10{sup 17} cm{sup -3}) when positive voltage pulses were applied to the electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Modeling the chemical kinetics of atmospheric plasma for cell treatment in a liquid solution

Low temperature atmospheric pressure plasmas have been known to be effective for living cell inactivation in a liquid solution but it is not clear yet which species are key factors for the cell treatment. Using a global model, we elucidate the processes through which pH level in the solution is changed from neutral to acidic after plasma exposure and key components with pH and air variation. First, pH level in a liquid solution is changed by He{sup +} and He(2{sup 1}S) radicals. Second, O{sub 3} density decreases as pH level in the solution decreases and air concentration decreases. It can be a method of removing O{sub 3} that causes chest pain and damages lung tissue when the density is very high. H{sub 2}O{sub 2}, HO{sub 2}, and NO radicals are found to be key factors for cell inactivation in the solution with pH and air variation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Relativistic solutions for one- and two-dimensional space-charge limited current in coaxial diode

This paper reports the two-dimensional physics and space-charge limited current (SLC) of coaxial diodes with a finite-length emitter. A full-voltage and one-dimensional approximate solution is first obtained by matching the non-relativistic solution to the super-relativistic solution. Including the effects of fields induced by the anode current and the beam itself yields the pinch-limited current in the coaxial diode. The SLC of a practically applied coaxial diode with a finite length emitter is obtained by a semi-analytical method. The solutions well agree with numerical solutions and particle-in-cell simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Schematic way to find solution of the outcoupled matter wave with a source term

We propose a schematic way to obtain solution of the outcoupled atom laser beam wave function in the presence of a source term where the beam is influenced by gravity. In this case, we only focus on the external potentials inside the region of Bose-Einstein condensate that are generated by electromagnetic source and gravity. Since the evolution of the atom laser beam can be portrayed through the ordinary Schrödinger equation with a source, we are allowed to express the general solution as the superposition of the homogeneous solution and particular solution. With the given external potentials and ansatz solutions, we attain that the obtained energy depends on the parameter constituting to the ratio between the longitudinal frequency and transverse frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Peakon, pseudo-peakon, and cuspon solutions for two generalized Camassa-Holm equations

In this paper, we study peakon, cuspon, and pseudo-peakon solutions for two generalized Camassa-Holm equations. Based on the method of dynamical systems, the two generalized Camassa-Holm equations are shown to have the parametric representations of the solitary wave solutions such as peakon, cuspon, pseudo-peakons, and periodic cusp solutions. In particular, the pseudo-peakon solution is for the first time proposed in our paper. Moreover, when a traveling system has a singular straight line and a heteroclinic loop, under some parameter conditions, there must be peaked solitary wave solutions appearing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Synthesis of silver particles on copper substrates using ethanol-based solution for surface-enhanced Raman spectroscopy

The displacement reaction of AgNO{sub 3} and copper metal is an effective and economical way to fabricate Ag-Cu surface enhanced Raman scattering (SERS) substrates. Aqueous solutions of AgNO{sub 3} are usually used for substrate preparation. In this work, a new method for Ag-Cu SERS substrate preparation is proposed, which uses an ethanol solution rather than an aqueous AgNO{sub 3} solution. Analysis of the surface morphologies of sample substrates by field emission scanning electron microscopy (FESEM) showed that the silver nanoparticles prepared by this new method were more regular than those prepared in the traditional aqueous solution. The SERS spectra of Rhodamine 6G (R6G) adsorbed on these Ag-Cu substrates were then investigated and compared. It was found that the Ag-Cu substrates prepared by this method provide significant improvements in Raman signal sensitivity and large-area uniformity. The enhancement factor of this new substrate is about 330 times higher than that prepared using an aqueous AgNO{sub 3} solution under identical experimental conditions. It was also found that 70% of the original sensitivity of the substrate remains after 15 days of exposure to air.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Drifting solutions with elliptic symmetry for the compressible Navier-Stokes equations with density-dependent viscosity

In this paper, we investigate the analytical solutions of the compressible Navier-Stokes equations with dependent-density viscosity. By using the characteristic method, we successfully obtain a class of drifting solutions with elliptic symmetry for the Navier-Stokes model wherein the velocity components are governed by a generalized Emden dynamical system. In particular, when the viscosity variables are taken the same as Yuen [M. W. Yuen, “Analytical solutions to the Navier-Stokes equations,” J. Math. Phys. 49, 113102 (2008)], our solutions constitute a generalization of that obtained by Yuen. Interestingly, numerical simulations show that the analytical solutions can be used to explain the drifting phenomena of the propagation wave like Tsunamis in oceans.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Backscattering and absorption coefficients for electrons: Solutions of invariant embedding transport equations using a method of convergence

The backscattering coefficient is a magnitude whose measurement is fundamental for the characterization of materials with techniques that make use of particle beams and particularly when performing microanalysis. In this work, we report the results of an analytic method to calculate the backscattering and absorption coefficients of electrons in similar conditions to those of electron probe microanalysis. Starting on a five level states ladder model in 3D, we deduced a set of integro-differential coupled equations of the coefficients with a method know as invariant embedding. By means of a procedure proposed by authors, called method of convergence, two types of approximate solutions for the set of equations, namely complete and simple solutions, can be obtained. Although the simple solutions were initially proposed as auxiliary forms to solve higher rank equations, they turned out to be also useful for the estimation of the aforementioned coefficients. In previous reports, we have presented results obtained with the complete solutions. In this paper, we present results obtained with the simple solutions of the coefficients, which exhibit a good degree of fit with the experimental data. Both the model and the calculation method presented here can be generalized to other techniques that make use of different sorts of particle beams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structure and aggregation in model tetramethylurea solutions

The structure of model aqueous tetramethylurea (TMU) solutions is investigated employing large-scale (32 000, 64 000 particles) molecular dynamics simulations. Results are reported for TMU mole fractions, X{sub t}, ranging from infinite dilution up to 0.07, and for two temperatures, 300 and 330 K. Two existing force fields for TMU-water solutions are considered. These are the GROMOS 53A6 united-atom TMU model combined with SPC/E water [TMU(GROMOS-UA)/W(SPC/E)], and the more frequently employed AMBER03 all-atom force field for TMU combined with the TIP3P water model [TMU(AMBER-AA)/W(TIP3P)]. It is shown that TMU has a tendency towards aggregation for both models considered, but the tendency is significantly stronger for the [TMU(AMBER-AA)/W(TIP3P)] force field. For this model signs of aggregation are detected at X{sub t} = 0.005, aggregation is a well established feature of the solution at X{sub t} = 0.02, and the aggregates increase further in size with increasing concentration. This is in agreement with at least some experimental studies, which report signals of aggregation in the low concentration regime. The TMU aggregates exhibit little structure and are simply loosely ordered, TMU-rich regions of solution. The [TMU(GROMOS-UA)/W(SPC/E)] model shows strong signs of aggregation only at higher concentrations (X{sub t} ≳ 0.04), and the aggregates appear more loosely ordered, and less well-defined than those occurring in the [TMU(AMBER-AA)/W(TIP3P)] system. For both models, TMU aggregation increases when the temperature is increased from 300 to 330 K, consistent with an underlying entropy driven, hydrophobic interaction mechanism. At X{sub t} = 0.07, the extra-molecular correlation length expected for microheterogeneous solutions has become comparable with the size of the simulation cell for both models considered, indicating that even the systems simulated here are sufficiently large only at low concentrations.

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

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

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

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into different water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.

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

First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces

Although there have been some investigations on behaviors of solutes in metals under strain, the underlying mechanism of how strain changes the stability of a solute is still unknown. To gain such knowledge, first-principles calculations are performed on substitution energy of transition metal solutes in fcc Al host under rhombohedral strain (RS). Our results show that under RS, substitution energy decreases linearly with the increase of outermost d radius r{sub d} of the solute due to Pauli repulsion. The screened Coulomb interaction increases or decreases the substitution energy of a solute on condition that its Pauling electronegativity scale ϕ{sub P} is less or greater than that of Al under RS. This paper verifies a linear relation of substitution energy change versus r{sub d} and ϕ{sub P} under RS, which might be instructive for composition design of long life alloys serving in high stress condition.

36 MATERIALS SCIENCE↗