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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Facile route of biopolymer mediated ferrocene (FO) nanoparticles in aqueous dispersion

In this paper, we present a facile method for production stable aqueous dispersion of ferrocene (FO) nanoparticles. Ferrocene compounds were employed to achieve stable nanodispersions, stabilized with three different biopolymers namely, alginate, CM-dextran and chitosan. The nanoparticles produce are spherical, less than 10 nm in mean diameter and highly stable without any sedimentation. Fourier infrared transform (FTIR) and X-ray diffraction (XRD) studies confirmed the purity of ferrocene nanoparticles there is no modifications occur during the preparation route. FTIR spectra results were consistent with the presence of absorption band of cyclopentadienyl ring (C{sub 5}H{sub 5}{sup −} ion) which assigned to ν(C-C) vibrations (1409 cm-1), δ(C-H) stretching at 1001 cm{sup −1} and π(C-H) vibrations at 812 cm{sup −1}. Furthermore, all functional group for biopolymers such as C O from carboxyl group of CM-dextran and sodium alginate appears at 1712 cm{sup −1} and 1709 cm{sup −1} respectively, indicating there are steric repulsion interactions for particles stabilization. Powder X-ray diffraction patterns of sedimented samples of the biopolymers-stabilized ferrocene (FO) showed all reflections which were indexed respectively to the (−110), (001), (−201), (−111), (200), (−211), (210), (120) and (111) according to the monoclinic phase ferrocene. This confirmed that the products obtained were of high purity of Fe and EDAX analysis also suggests that the presence of the Fe element in the colloidal dispersion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Asymmetric coupling and dispersion of surface-plasmon-polariton waves on a periodically patterned anisotropic metal film

The morphology of a columnar thin film (CTF) of silver renders it an effectively biaxially anisotropic continuum. CTFs of silver deposited on one-dimensional gratings of photoresist showed strong blazing action and asymmetrically coupled optical radiation to surface-plasmon-polariton (SPP) waves propagating only along one direction supported by either the CTF/photoresist or the CTF/air interfaces. Homogenization of the CTFs using the Bruggeman formalism revealed them to display hyperbolic dispersion, and the dispersion of SPP waves was adequately described thereby.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structure and osmotic pressure of ionic microgel dispersions

We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels—soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged spheres that are permeable to microions, we perform simulations and theoretical calculations using two complementary implementations of Poisson-Boltzmann (PB) theory. Within a one-component model, based on a linear-screening approximation for effective electrostatic pair interactions, we perform molecular dynamics simulations to compute macroion-macroion radial distribution functions, static structure factors, and macroion contributions to the osmotic pressure. For the same model, using a variational approximation for the free energy, we compute both macroion and microion contributions to the osmotic pressure. Within a spherical cell model, which neglects macroion correlations, we solve the nonlinear PB equation to compute microion distributions and osmotic pressures. By comparing the one-component and cell model implementations of PB theory, we demonstrate that the linear-screening approximation is valid for moderately charged microgels. By further comparing cell model predictions with simulation data for osmotic pressure, we chart the cell model’s limits in predicting osmotic pressures of salty dispersions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dispersion of Co/CNTs via strong electrostatic adsorption method: Thermal treatment effect

The effect of different thermal treatment temperature on the structure of multi-walled carbon nanotubes (MWCNTs) and Co particle dispersion on CNTs support is studied using Strong electrostatic adsorption (SEA) method. The samples tested by N{sub 2}-adsorption, field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM). N{sub 2}-adsorption results showed BET surface area increased using thermal treatment and TEM images showed that increasing the thermal treatment temperature lead to flaky CNTs and defects introduced on the outer surface and Co particle dispersion increased.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics

The frequency dispersion of the hyper-Rayleigh scattering first hyperpolarizabilities (β{sub HRS}) of five reference molecules for nonlinear optics, namely, carbon tetrachloride, chloroform, dichloromethane, acetonitrile, and trichloroacetonitrile, is described using the coupled-cluster singles and doubles quadratic response function (CCSD-QRF) as well as approximate schemes. Comparisons to approximate schemes in which the frequency dispersion is evaluated as either a multiplicative or an additive correction to the static hyperpolarizability yield the following observations: (i) errors of the order of 10% or less are usually encountered when using the multiplicative scheme for photon energies far from the lowest dipole-allowed excitation energies, (ii) spurious cases cannot be excluded as evidenced by carbon tetrachloride where the multiplicative scheme predicts a decrease of β{sub HRS} in contradiction to the increase obtained using the CCSD-QRF method, and (iii) the additive scheme is at best as reliable as the multiplicative approximation. The two-state approximation presents the advantage of correcting the wrong behavior of the additive and multiplicative schemes for carbon tetrachloride, but it is not an improved solution for the other compounds, while the question of selecting the appropriate dominant excited state remains unanswered. Finally, a new β{sub xyz} value of 18.9 a.u. is proposed for carbon tetrachloride in gas phase at λ = 1064 nm, to be compared with the measured 16.9 ± 1.4 a.u. value due to Shelton.

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

Linear dispersion properties of ring velocity distribution functions

Linear properties of ring velocity distribution functions are investigated. The dispersion tensor in a form similar to the case of a Maxwellian distribution function, but for a general distribution function separable in velocities, is presented. Analytical forms of the dispersion tensor are derived for two cases of ring velocity distribution functions: one obtained from physical arguments and one for the usual, ad hoc ring distribution. The analytical expressions involve generalized hypergeometric, Kampé de Fériet functions of two arguments. For a set of plasma parameters, the two ring distribution functions are compared. At the parallel propagation with respect to the ambient magnetic field, the two ring distributions give the same results identical to the corresponding bi-Maxwellian distribution. At oblique propagation, the two ring distributions give similar results only for strong instabilities, whereas for weak growth rates their predictions are significantly different; the two ring distributions have different marginal stability conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Assessing photocatalytic power of g-C{sub 3}N{sub 4} for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C{sub 3}N{sub 4}, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the GW approximation. First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO{sub 2} to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H{sub 2}O/O{sub 2} oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C{sub 3}N{sub 4}.

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

All-optical logic gate based on transient grating from disperse red 1 doped organic-inorganic hybrid films with an improved figure of merit

Azobenzene dyes have large refractive index near their main resonance, but the poor figure of merit (FOM) limits their potential for all-optical applications. To improve this situation, disperse red 1 (DR1) molecules were dispersed in a sol-gel germanium/Ormosil organic-inorganic hybrid matrix. Z-scan measurement results showed a good compatibility between the dopant and the matrix, and also, an improved FOM was obtained as compared to the DR1/polymer films reported previously. To demonstrate the all-optical signal processing effect, a cw Nd:YAG laser emitting at 532 nm and a He-Ne laser emitting at 632.8 nm were used as pump and probe beams, respectively. DR1 acts as an initiator of the photo-induced transient holographic grating, which is attributed to the trans-cis-trans photoisomerization. Thus, a three inputs AND all-optical logic gate was achieved by using choppers with different frequencies. The detailed mechanism of operation is discussed. These results indicate that the DR1 doped germanium/Ormosil organic-inorganic hybrid film with an improved FOM has a great potential in all-optical devices around its main resonance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Inclusive τ lepton hadronic decay in vector and axial-vector channels within dispersive approach to QCD

The dispersive approach to QCD, which properly embodies the intrinsically nonperturbative constraints originating in the kinematic restrictions on relevant physical processes and extends the applicability range of perturbation theory towards the infrared domain, is briefly overviewed. The study of OPAL (update 2012) and ALEPH (update 2014) experimental data on inclusive τ lepton hadronic decay in vector and axial-vector channels within dispersive approach is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

One-baryon spectrum and analytical properties of one-baryon dispersion curves in 3 + 1 dimensional strongly coupled lattice QCD with three flavors

Considering a 3 + 1 dimensional lattice quantum chromodynamics (QCD) model defined with the improved Wilson action, three flavors, and 4 × 4 Dirac spin matrices, in the strong coupling regime, we reanalyze the question of the existence of the eightfold way baryons and complete our previous work where the existence of isospin octet baryons was rigorously solved. Here, we show the existence of isospin decuplet baryons which are associated with isolated dispersion curves in the subspace of the underlying quantum mechanical Hilbert space with vectors constructed with an odd number of fermion and antifermion basic quark and antiquark fields. Moreover, smoothness properties for these curves are obtained. The present work deals with a case for which the traditional method to solve the implicit equation for the dispersion curves, based on the use of the analytic implicit function theorem, cannot be applied. We do not have only one but two solutions for each one-baryon decuplet sector with fixed spin third component. Instead, we apply the Weierstrass preparation theorem, which also provides a general method for the general degenerate case. This work is completed by analyzing a spectral representation for the two-baryon correlations and providing the leading behaviors of the field strength normalization and the mass of the spectral contributions with more than one-particle. These are needed results for a rigorous analysis of the two-baryon and meson-baryon particle spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Statistical effects related to low numbers of reacting molecules analyzed for a reversible association reaction A + B = C in ideally dispersed systems: An apparent violation of the law of mass action

Theoretical analysis and computer simulations (Monte Carlo and numerical integration of differential equations) show that the statistical effect of a small number of reacting molecules depends on a way the molecules are distributed among the small volume nano-reactors (droplets in this study). A simple reversible association A + B = C was chosen as a model reaction, enabling to observe both thermodynamic (apparent equilibrium constant) and kinetic effects of a small number of reactant molecules. When substrates are distributed uniformly among droplets, all containing the same equal number of substrate molecules, the apparent equilibrium constant of the association is higher than the chemical one (observed in a macroscopic—large volume system). The average rate of the association, being initially independent of the numbers of molecules, becomes (at higher conversions) higher than that in a macroscopic system: the lower the number of substrate molecules in a droplet, the higher is the rate. This results in the correspondingly higher apparent equilibrium constant. A quite opposite behavior is observed when reactant molecules are distributed randomly among droplets: the apparent association rate and equilibrium constants are lower than those observed in large volume systems, being the lower, the lower is the average number of reacting molecules in a droplet. The random distribution of reactant molecules corresponds to ideal (equal sizes of droplets) dispersing of a reaction mixture. Our simulations have shown that when the equilibrated large volume system is dispersed, the resulting droplet system is already at equilibrium and no changes of proportions of droplets differing in reactant compositions can be observed upon prolongation of the reaction time.

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

Phonon dispersion and local density of states in NiPd alloy using modified embedded atom method potential

A modified embedded atom method (MEAM) potential model up to second neighbours has been used to calculate the phonon dispersions for Ni{sub 0.55}Pd{sub 0.45} alloy in which Pd is introduced as substitutional impurity. Using the force-constants obtained from MEAM potential, the local vibrational density of states in host Ni and substitutional Pd atoms using Green’s function method has been calculated. The calculation of phonon dispersions of NiPd alloy shows a good agreement with the experimental results. Condition of resonance mode has also been investigated and resonance mode in the frequency spectrum of impurity atom at low frequency is observed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An energy dispersive bent Laue monochromator for K-edge subtraction imaging

K-Edge Subtraction (KES) is a powerful synchrotron imaging method that allows the quantifiable determination of a contrast element (e.g. iodine) and matrix material (usually represented as water) in both projection imaging and computed tomography. A bent Laue monochromator has been developed that has very good focal and energy dispersive properties for KES. Approximately 5% of the vertical beam profile is involved in “edge crossing” energies, thus no splitter is employed as has been done with previous implementations where approximately 33% of the beam size was blocked. The beam can be narrowed vertically allowing a smaller crossover angle than a splitter based system which minimizes artifacts. The combination of good spatial resolution, energy dispersive properties, flux and a unique approach to data analysis make this system nearly ideal for KES.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Emerging activity in bilayered dispersions with wake-mediated interactions

In a bilayered system of particles with wake-mediated interactions, the action-reaction symmetry for the effective forces between particles of different layers is broken. Under quite general conditions we show that, if the interaction nonreciprocity exceeds a certain threshold, this creates an active dispersion of self-propelled clusters of Brownian particles. The emerging activity promotes unusual melting scenarios and an enormous diffusivity in the dense fluid. Furthermore, our results are obtained by computer simulation and analytical theory and can be verified in experiments with colloidal dispersions and complex plasmas.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations

Tapered diblock copolymers are similar to typical AB diblock copolymers but have an added transition region between the two blocks which changes gradually in composition from pure A to pure B. This tapered region can be varied from 0% (true diblock) to 100% (gradient copolymer) of the polymer length, and this allows some control over the microphase separated domain spacing and other material properties. We perform molecular dynamics simulations of linearly tapered block copolymers with tapers of various lengths, initialized from fluids density functional theory predictions. To investigate the effect of sequence dispersity, we compare systems composed of identical polymers, whose taper has a fixed sequence that most closely approximates a linear gradient, with sequentially disperse polymers, whose sequences are created statistically to yield the appropriate ensemble average linear gradient. Especially at high segregation strength, we find clear differences in polymer conformations and microstructures between these systems. Importantly, the statistical polymers are able to find more favorable conformations given their sequence, for instance, a statistical polymer with a larger fraction of A than the median will tend towards the A lamellae. The conformations of the statistically different polymers can thus be less stretched, and these systems have higher overall density. Consequently, the lamellae formed by statistical polymers have smaller domain spacing with sharper interfaces

36 MATERIALS SCIENCE↗
DOE OSTI2018

Bifurcation of avoided crossing at an exceptional point in the dispersion of sound and light in locally resonant media

The avoided crossing behavior in the interaction of propagating sound or light waves with resonant inclusions is analyzed using a simple model of an acoustic medium containing damped mass-spring oscillators, which is shown to be equivalent to the Lorentz oscillator model in the elementary dispersion theory in optics. Two classes of experimental situations dictating the choice in the analysis of the dispersion relation are identified. If the wavevector is regarded as the independent variable and frequency as a complex function of the wavevector, then the avoided crossing bifurcates at an exceptional point at a certain value of the parameter γβ -1/2 , where γ and β characterize the oscillator damping and interaction strength, respectively. This behavior is not observed if the wavevector is regarded as a complex function of frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Dispersion of surface-modified, aggregated, fumed silica in polymer nanocomposites

Surface modification of model silica to enhance compatibility in nanocomposites has been widely studied. In addition to model spherical silica, several authors have investigated the impact of surface conditions on compatibility in commercial aggregated carbon black and silica. Here, dispersion is investigated for a series of nanocomposites produced from commercially modified fumed silica mixed with styrene butadiene rubber, polystyrene, and polydimethylsiloxane. Surface modification includes variation in surface hydroxyl content, siloxane, and silane treatment. Qualitatively, hydroxyl groups on the silica surface are considered incompatible with non-polar polymers, while methyl groups are compatible with oleophilic polymers. X-ray scattering was used to analyze the filler aggregate structure before and after dispersion, and the second virial coefficient was used to quantify nanodispersion. The content of surface moieties was determined from Fourier-transform infrared spectroscopy. It is observed that modified silica can display mean field or specific interactions as reflected by the presence of a correlation peak in x-ray scattering. For systems with specific interactions, a critical ordering concentration is observed related to the free energy change for structuring. A van der Waals model was used to model the second virial coefficient as a function of accumulated strain, yielding the excluded volume and an energetic term. The excluded volume could be predicted from the structural information, and the bound polymer layer was directly related to the surface methyl content, whereas the energetic term was found to synergistically depend on both the methyl and hydroxyl surface content.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dispersion calibration for the National Ignition Facility electron–positron–proton spectrometers for intense laser matter interactions

Electron–positron pairs, produced in intense laser–solid interactions, are diagnosed using magnetic spectrometers with image plates, such as the National Ignition Facility Electron–Positron–Proton Spectrometers (EPPSs). Although modeling can help infer the quantitative value, the accuracy of the models needs to be verified to ensure measurement quality. The dispersion of low-energy electrons and positrons may be affected by fringe magnetic fields near the entrance of the EPPS. We have calibrated the EPPS with six electron beams from a Siemens Oncor linear accelerator (linac) ranging in energy from 2.7 MeV to 15.2 MeV as they enter the spectrometer. A Geant4 Tool for Particle Simulation Monte Carlo simulation was set up to match depth dose curves and lateral profiles measured in water at 100 cm source–surface distance. An accurate relationship was established between the bending magnet current setting and the energy of the electron beam at the exit window. The simulations and measurements were used to determine the energy distributions of the six electron beams at the EPPS slit. Furthermore, analysis of the scanned image plates together with the determined energy distribution arriving in the spectrometer provides improved dispersion curves for the EPPS.

47 OTHER INSTRUMENTATION↗