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Equilibrium and Dynamics Properties of Poly(oxyethylene) Melts and Related Poly(alkylethers) from Simulations and Ab Initio Calculations

Molecular dynamics simulations of POE melts have been performed utilizing a potential force field parameterized to reproduce conformer energies and rotational energy barriers in dimethoxyethane as determined from ab initio electronic structure calculations. Chain conformations and dimensions of POE from the simulations were found to be in good agreement with predictions of a rotational isomeric state (RIS) model based upon the ab initio conformational. energies. The melt chains were found to be somewhat extended relative to chains at theta conditions. This effect will be discussed in light of neutron scattering experiments which indicate that POE chains are extended in the melt relative to theta solutions. The conformational characteristics of POE chains will also be compared with those of other poly (alkylethers), namely poly(oxymethylene), poly(oxytrimethylene) and poly(oxytetramethylene). Local conformational dynamics were found to be more rapid than in polymethylene. Calculated C-H vector correlation times were found to be in reasonable agreement with experimental values from C-13 NMR spin-lattice relaxation times. The influence of ionic salts on local conformations and dynamics will also be discussed.

Smith, Grant D.↗

Structural Fluctuations and Thermophysical Properties of Molten II-VI Compounds

The objectives of the project are to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs as well as to study the fundamental heterophase fluctuation phenomena in these melts by: 1) conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts (such as viscosity, electrical conductivity, thermal diffusivity and density) as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. It has long been recognized that liquid Te presents a unique case having properties between those of metals and semiconductors. The electrical conductivity for Te melt increases rapidly at melting point, indicating a semiconductor-metal transition. Te melts comprise two features, which are usually considered to be incompatible with each other: covalently bound atoms and metallic-like behavior. Why do Te liquids show metallic behavior? is one of the long-standing issues in liquid metal physics. Since thermophysical properties are very sensitive to the structural variations of a melt, we have conducted extensive thermophysical measurements on Te melt.

Su, Ching-Hua↗

Highly Conductive Multifunctional Graphene Polycarbonate Nanocomposites

Graphene nanosheet bisphenol A polycarbonate nanocomposites (0.027 2.2 vol %) prepared by both emulsion mixing and solution blending methods, followed by compression molding at 287 C, exhibited dc electrical percolation threshold of approx.0.14 and approx.0.38 vol %, respectively. The conductivities of 2.2 vol % graphene nanocomposites were 0.512 and 0.226 S/cm for emulsion and solution mixing. The 1.1 and 2.2 vol % graphene nanocomposites exhibited frequency-independent behavior. Inherent conductivity, extremely high aspect ratio, and nanostructure directed assembly of the graphene using PC nanospheres are the main factors for excellent electrical properties of the nanocomposites. Dynamic tensile moduli of nanocomposites increased with increasing graphene in the nanocomposite. The glass transition temperatures were decreased with increasing graphene for the emulsion series. High-resolution electron microscopy (HR-TEM) and small-angle neutron scattering (SANS) showed isolated graphene with no connectivity path for insulating nanocomposites and connected nanoparticles for the conductive nanocomposites. A stacked disk model was used to obtain the average particle radius, average number of graphene layers per stack, and stack spacing by simulation of the experimental SANS data. Morphology studies indicated the presence of well-dispersed graphene and small graphene stacking with infusion of polycarbonate within the stacks.

Yoonessi, Mitra↗

Novel Nuclear Reactions Observed in Bremsstrahlung-Irradiated Deuterated Metals

d-D nuclear fusion events were observed in an electronscreened, deuterated metal lattice by reacting cold deuterons with hot deuterons (d*) produced by elastically scattered neutrons originating from bremsstrahlung photodissociation (where “d” and “D” denote 2H). Exposure of deuterated materials (ErD3 and TiD2) to photon energies in the range of 2.5 to 2.9 MeV resulted in photodissociation neutrons that were below 400 keV and also the 2.45-MeV neutrons, consistent with 2H(d, n)3He fusion. Additionally, neutron energies of approximately 4 and 5 MeV for TiD2 and ErD3 were measured, consistent with either boosted neutrons from kinetically heated deuterons or Oppenheimer-Phillips stripping reactions in the highly screened environment. Neutron spectroscopy was conducted using calibrated lead shielded liquid (EJ-309) and plastic (stilbene) scintillator detectors. The data support the theoretical analysis in a companion paper, predicting fusion reactions and subsequent reactions in the highly screened environment.

Bruce M Steinetz↗

Development of Grazing Incidence Optics for Neutron Imaging and Scattering

Because of their wave nature, thermal and cold neutrons can be reflected from smooth surfaces at grazing incidence angles, be reflected by multilayer coatings or be refracted at boundaries of different materials. The optical properties of materials are characterized by their refractive indices which are slightly less than unity for most elements and their isotopes in the case of cold and thermal neutrons as well as for x-rays. The motivation for the optics use for neutrons as well as for x-rays is to increase the signal rate and, by virtue of the optic's angular resolution, to improve the signal-to-noise level by reducing the background so the efficiency of the existing neutron sources use can be significantly enhanced. Both refractive and reflective optical techniques developed for x-ray applications can be applied to focus neutron beams. Typically neutron sources have lower brilliance compared to conventional x-ray sources so in order to increase the beam throughput the neutron optics has to be capable of capturing large solid angles. Because of this, the replicated optics techniques developed for x-ray astronomy applications would be a perfect match for neutron applications, so the electroformed nickel optics under development at the Marshall Space Flight Center (MSFC) can be applied to focus neutron beams. In this technique, nickel mirror shells are electroformed onto a figured and superpolished nickel-plated aluminum cylindrical mandrel from which they are later released by differential thermal contraction. Cylindrical mirrors with different diameters, but the same focal length, can be nested together to increase the system throughput. The throughput can be increased further with the use of the multilayer coatings deposited on the reflectivr surface of the mirror shells. While the electroformed nickel replication technique needs to be adopted for neutron focusing, the technology to coat the inside of cylindrical mirrors with neutron multilayers has to be developed. The availability of these technologies would bring new capabilities to neutron instrumentation and, hence, lead to new scientific breakthroughs. We have established a program to adopt the electroformed nickel replication optics technique for neutron applications and to develop the neutron multilayer replication technology.

Gubarev, M. V.↗

Simulation experiments for gamma-ray mapping of planetary surfaces: Scattering of high-energy neutrons

The concentration and distribution of certain elements in surface layers of planetary objects specify constraints on models of their origin and evolution. This information can be obtained by means of remote sensing gamma-ray spectroscopy, as planned for a number of future space missions, i.e., Mars, Moon, asteroids, and comets. To investigate the gamma-rays made by interactions of neutrons with matter, thin targets of different composition were placed between a neutron-source and a high-resolution germanium spectrometer. Gamma-rays in the range of 0.1 to 8 MeV were accumulated. In one set of experiments a 14-MeV neutron generator using the T(d,n) reaction as neutron-source was placed in a small room. Scattering in surrounding walls produced a spectrum of neutron energies from 14 MeV down to thermal. This complex neutron-source induced mainly neutron-capture lines and only a few scattering lines. As a result of the set-up, there was a considerable background of discrete lines from surrounding materials. A similar situation exists under planetary exploration conditions: gamma-rays are induced in the planetary surface as well as in the spacecraft. To investigate the contribution of neutrons with higher energies, an experiment for the measurement of prompt gamma radiation was set up at the end of a beam-line of an isochronous cyclotron.

Brueckner, J.↗

Soft X-ray production by photon scattering in pulsating binary neutron star sources

A new mechanism is proposed as a source of soft (less than 1 keV) radiation in binary pulsating X-ray sources, in the form of photon scattering which leaves the electron in an excited Landau level. In a plasma with parameters typical of such sources, the low-energy X-ray emissivity of this mechanism far exceeds that of bremsstrahlung. This copious source of soft photons is quite adequate to provide the seed photons needed to explain the power-law hard X-ray spectrum by inverse Comptonization on the hot electrons at the base of the accretion column.

Bussard, R. W.↗

Investigation of Martian H2O and CO2 via orbital gamma ray spectroscopy

The capability of an orbital gamma ray spectrometer to address presently unanswered questions concerning H2O and CO2 on Mars is investigated. The gamma ray signal produced by the Martian atmosphere and by several simple models of Martian surface materials is calculated. Results are reported for: (1) the production of neutrons in the atmosphere and in the subsurface material by cosmic ray interactions, (2) the scattering of neutrons and the resultant neutron energy spectrum and spatial distributions, (3) the reproduction of gamma rays by neutron prompt capture and nonelastic scatter reactions, (4) the production of gamma rays by natural radionuclides, (5) the attenuation of the gamma ray signal by passage through surface materials and the Martian atmosphere, (6) the production of the gamma ray continuum background, and (7) the uncertainty in gamma ray line strengths that results from the combined signal and background observed by the detector.

Evans, Larry G.↗

High energy irradiations simulating cosmic-ray-induced planetary gamma ray production. I - Fe target

Two thick Fe targets were bombarded by a series of 6 GeV proton irradiations for the purpose of simulating the cosmic ray bombardment of planetary objects in space. Gamma ray energy spectra were obtained with a germanium solid state detector during the bombardment, and 46 of the gamma ray lines were ascribed to the Fe targets. A comparison between observed and predicted values showed good agreement for Fe lines from neutron inelastic scattering and spallation reactions, and less satisfactory agreement for neutron capture reactions, the latter attributed to the difference in composition between the Fe target and the mean lunar abundance used in the modeling. Through an analysis of the irradiation results together with continuum data obtained in lunar orbit, it was found that 100 hours of measurement with a current instrument should generate a spectrum containing approximately 20 lines due to Fe alone, with a 2-sigma sensitivity for detection of about 0.2 percent.

Metzger, A. E.↗

Seasonal CO2 Observations on North and South of Mars as Seen by HEND (Mars Odyssey) and MOLA (MGS)

The first year of neutron mapping measurements from the Mars Odyssey spacecraft are presented based on observations from the High Energy Neutron Detector (HEND). The HEND instrument is a part of GRS suite responsible for registration of epithermal and fast neutrons originating in the Mars subsurface layer. The gamma ray and neutron spectrometers measure the scattering of fast neutrons from the Martian surface, which is caused by bombardment of primary cosmic rays and is strongly sensitive to the presence of hydrogen atoms. Even several percent subsurface hydrogen significantly depresses the flux of epithermal and fast neutrons. The recent Mars Odyssey observations detected a considerable amount of hydrogen, almost certainly corresponding to water ice, in the shallow near surface of the southern and northern hemispheres of Mars.

Litvak, M. L.↗

Large area double scattering telescope for balloon-borne studies of neutrons and gamma rays

A large area double scattering telescope for balloon-borne research is described. It measures the flux, energy and direction of 2-100 MeV neutrons and 0.5-30 MeV gamma rays. These measurements are made using time-of-flight and pulse height analysis techniques with two large tanks of mineral oil liquid scintillator. Results from Monte Carlo calculations of the efficiency, energy resolution and angular resolution are presented and the electronics implementation for the processing of 80 photomultiplier tubes signals will be discussed. The detector weighs 800 kg with a large part of this weight being the liquid scintillator (320 kg). It will be flown at 3 mbars for flight durations up to 40 hours. The first flight is planned for Spring, 1975.

Zych, A. D.↗