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At least 937 records · Page 52

Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite faces

The synthesis of three new heteroditopic receptors (5a–c) which are based on thiacalix[4]arenes in the 1,3-alternate conformation is reported herein. These new receptors each have two thiourea moieties linking phenyl groups, two of which are substituted with electron-withdrawing groups at their para-positions, and at the opposite side of the thiacalix[4]arene cavity, with two 2-pyridylmethyl groups. One example (5a) was also characterized by X-ray crystallography. A limited 1 H-NMR and UV-vis anion complexation study was conducted. DFT computational determinations indicated that 5c, which has strongly electron-withdrawing NO 2 groups, had the most effective recognition ability towards the selected anions. The binding of Ag + at the 2-pyridyl moieties, and the binding of the anions at the two thiourea NH groups of the p-substituted phenylthioureido moieties, respectively, was also investigated. The appearance of a positive allosteric effect with receptor 5b was also found using 1 H-NMR titration experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrochemical hydrogen isotope exchange of amines controlled by alternating current frequency

Here, we report an electrochemical protocol for hydrogen isotope exchange (HIE) at α-C(sp 3 )–H amine sites. Tetrahydroisoquinoline and pyrrolidine are selected as two model substrates because of their different proton transfer (PT) and hydrogen atom transfer (HAT) kinetics at the α-C(sp 3 )–H amine sites, which are utilized to control the HIE reaction outcome at different applied alternating current (AC) frequencies. We found the highest deuterium incorporation for tetrahydroisoquinolines at 0 Hz (i.e., under direct current (DC) electrolysis conditions) and pyrrolidines at 0.5 Hz. Analysis of the product distribution and D isotope incorporation at different frequencies reveals that the HIE of tetrahydroisoquinolines is limited by its slow HAT, whereas the HIE of pyrrolidines is limited by the overoxidation of its α-amino radical intermediates. Here, the AC-frequency-dependent HIE of amines can be potentially used to achieve selective labeling of α-amine sites in one drug molecule, which will significantly impact the pharmaceutical industry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ion implantation of magnesium guests into type II silicon clathrate films: an alternate approach to doping a cage-like silicon allotrope

Type II silicon clathrates, with their unique cage-like structure, offer exciting potential for applications in thermoelectrics, photovoltaics, and quantum materials due to their tunable electronic and thermal properties. This study investigates the use of ion implantation to introduce targeted guest atoms, which act as dopants, into type II Si clathrate films. The focus is on Mg as a test case for implantation, a dopant previously unreported in type II Si clathrates. The effects of ion implantation on the metastable Si clathrate structure were examined through systematic investigation of implant parameters. Time-of-flight secondary ion mass spectrometry depth profiling confirmed the successful implantation of Mg, while X-ray diffraction and confocal Raman spectroscopy demonstrated minimal structural damage at lower fluences, with the clathrate framework retaining its integrity without converting to other phases. At the higher end of the fluence range implantation caused localized transitions from clathrate to amorphous silicon. Implant activation using rapid thermal annealing was examined with the clathrate structure stable up to 500 °C and being converted to diamond silicon above this temperature. Post-implantation and activation structural characterization showed evidence of damage reversal. Electron paramagnetic resonance studies provided indirect evidence of dopant incorporation. These findings establish a foundation for introducing alternative guests/dopants into the Si clathrate cages through ion implantation, advancing their tunability for next-generation quantum and optoelectronic devices.

36 MATERIALS SCIENCE↗

Alkaline mineral residues from pulp mills as a sustainable and economical alternative to lime fertilizers

Lime is typically comprised of calcium carbonate (CaCO 3 ) or calcium magnesium carbonate (CaMg(CO 3 ) 2 ) and is needed to maintain a proper pH in agriculture and forestry soils, but it represents a major cost to growers and results in significant greenhouse gas emissions due to the mining, crushing, and transport required. There is a need to identify existing sources of alkaline mineral wastes and assess their potential as sustainable and cost-effective alternatives to lime. Dregs and grits (DGs) are highly alkaline mineral residues from biomass pulp mills that form during the recovery of pulping chemicals and are mostly comprised of CaCO 3 . For the first time, we assess the efficacy of industrially sourced DGs on 22 acidic soils across the Southeastern United States that are currently used in either agriculture or forestry operations. The application of DGs was found on average to result in the same soil pH response as calcite over multiple soil incubations (0 day to 120 days). An analysis of the carbon content of the soils after the incubation revealed that soils incubated with DGs experienced a statistically significant increase in soil carbon relative to control soils and those incubated with CaCO 3 . The generation and application of DGs emits 0.35 tonnes of CO 2 for every tonne of DGs, which compares favorably to the 0.86 tonnes of CO 2 for every tonne of agricultural lime generated and $85 per tonne lime reported in the literature. DGs prove to be a sustainable and economical substitute for agricultural lime in the acidic soils of the Southeastern United States.

54 ENVIRONMENTAL SCIENCES↗

Alternatives to NIST Cf-252 Iirradiations for Transfer Calibration of S-32 Neutron Monitors

Gas-flow proportional counting systems are used by the Radiation Metrology Laboratory (RML) at Sandia National Laboratories for reactor fluence monitoring with the 32 S(n,p) 32 P reaction. Calibration of these systems has traditionally been accomplished by fluence-transfer irradiations at the NIST 252 Cf facility. Such calibrations have become increasingly difficult as the NIST 252 Cf source decayed to unusable levels. To minimize the risk to the testing programs from an inability to properly calibrate these systems, the RML has developed two alternative calibration techniques: 1) development and implementation of certified 32 P sources for activity calibrations and subsequent calculation of neutron fluence, and 2) direct counting of non-certified reactor-irradiated sulfur pellets by liquid scintillation counting to determine 32 P activity for the subsequent calibration of gas-flow proportional counters. Preliminary comparisons show that the several calibration methods are capable of overall uncertainties within about 5 percent.

Vehar, David W.↗

Design and performance of a punch mechanism based pellet injector for alternative injection in the large helical device

A low speed single barrel pellet injector, using a mechanical punch device has been developed for alternative injection in the large helical device. A pellet is injected by the combined operation of a mechanical punch and a pneumatic propellant system. The pellet shape is cylindrical, 3 mm in diameter and 3 mm in length. Using this technique the speed of the pellet can be controlled flexibly in the range of 100-450 m/s, and a higher speed can be feasible for a higher gas pressure. The injector is equipped with a guide tube selector to direct the pellet to different injection locations. Pellets are exposed to several curved parts with the curvature radii R{sub c}= 0.8 and 0.3 m when they are transferred in guided tubes to the respective injection locations. Pellet speed variation with pressure at different pellet formation temperatures has been observed. Pellet intactness tests through these guide tubes show a variation in the intact speed limit over a range of pellet formation temperatures from 6.5 to 9.8 K. Pellet speed reduction of less than 6% has been observed after the pellet moves through the curved guide tubes.

42 ENGINEERING↗

The Nuclear Alternative: Energy Production within Ulaanbaatar, Mongolia

Over ninety percent of Mongolia's energy load is run through the Central Energy System. This primary grid provides Mongolia's capital, Ulaanbaatar, with the power it uses to function. In the first half of 2010 the Central Energy System managed 1739.45 million kWhs, a 4.6 percent increase from 2009. If this growth rate continues, by 2015 Ulaanbaatar's three power plants will be unable to generate enough heat and electricity to meet the city's needs. Currently, plans have been proposed to rehabilitate the aging coal power plants. However, rising maintenance costs and growing emission levels make the long-term sustainability of this solution uncertain. The following paper analyzes the capital, maintenance, and decommissioning costs associated with the current rehabilitation plans and compares them with a nuclear alternative.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

An alternative to the plasma emission model: Particle-in-cell, self-consistent electromagnetic wave emission simulations of solar type III radio bursts

High-resolution (sub-Debye length grid size and 10 000 particle species per cell), 1.5D particle-in-cell, relativistic, fully electromagnetic simulations are used to model electromagnetic wave emission generation in the context of solar type III radio bursts. The model studies generation of electromagnetic waves by a super-thermal, hot beam of electrons injected into a plasma thread that contains uniform longitudinal magnetic field and a parabolic density gradient. In effect, a single magnetic line connecting Sun to Earth is considered, for which five cases are studied. (i) We find that the physical system without a beam is stable and only low amplitude level electromagnetic drift waves (noise) are excited. (ii) The beam injection direction is controlled by setting either longitudinal or oblique electron initial drift speed, i.e., by setting the beam pitch angle (the angle between the beam velocity vector and the direction of background magnetic field). In the case of zero pitch angle, i.e., when v-vector{sub b{center_dot}}E-vector{sub perpendicular}=0, the beam excites only electrostatic, standing waves, oscillating at local plasma frequency, in the beam injection spatial location, and only low level electromagnetic drift wave noise is also generated. (iii) In the case of oblique beam pitch angles, i.e., when v-vector{sub b{center_dot}}E-vector{sub perpendicular}=0, again electrostatic waves with same properties are excited. However, now the beam also generates the electromagnetic waves with the properties commensurate to type III radio bursts. The latter is evidenced by the wavelet analysis of transverse electric field component, which shows that as the beam moves to the regions of lower density and hence lower plasma frequency, frequency of the electromagnetic waves drops accordingly. (iv) When the density gradient is removed, an electron beam with an oblique pitch angle still generates the electromagnetic radiation. However, in the latter case no frequency decrease is seen. (v) Since in most of the presented results, the ratio of electron plasma and cyclotron frequencies is close to unity near the beam injection location, in order to prove that the electromagnetic emission, generated by the non-zero pitch angle beam, oscillates at the plasma frequency, we also consider a case when the magnetic field (and the cyclotron frequency) is ten times smaller. Within the limitations of the model, the study presents the first attempt to produce synthetic (simulated) dynamical spectrum of the type III radio bursts in the fully kinetic plasma model. The latter is based on 1.5D non-zero pitch angle (non-gyrotropic) electron beam that is an alternative to the plasma emission classical mechanism for which two spatial dimensions are needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Evolution of polarization of an electromagnetic wave propagating in magnetized plasma: Comparison between two alternative formalisms

Two alternative formalisms for the analysis of the evolution of electromagnetic wave polarization in a magnetized plasma are considered: the coupled wave formalism and the Stokes vector formalism. The first formalism is developed and extended to more general magnetic field configurations than considered hitherto, thus obtaining a new polarization evolution equation. The two formalisms are compared and their relative merits and limitations are described. In particular, it is shown that the equations for polarization evolution are valid for arbitrarily strong anisotropy induced by the magnetic field and that these equations treat implicitly the effect of coupling between the characteristic waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Alternative View of the Dynamical Origin of the P11 Nucleon Resonances: Results from the Excited Baryon Analysis Center

We present an alternative interpretation for the dynamical origin of the P{sub 11} nucleon resonances, which results from the dynamical coupled-channels analysis at Excited Baryon Analysis Center of Jefferson Lab. The results indicate the crucial role of the multichannel reaction dynamics in determining the N* spectrum. An understanding of the spectrum and structure of the excited nucleon (N*) states is a fundamental challenge in the hadron physics. The N* states, however, couple strongly to the meson-baryon continuum states and appear only as resonance states in the {gamma}N and {pi}N reactions. One can expect from such strong couplings that the (multichannel) reaction dynamics will affect significantly the N* states and cannot be neglected in extracting the N* parameters from the data and giving physical interpretations. It is thus well recognized nowadays that a comprehensive study of all relevant meson production reactions with {pi}N,{eta}N,{pi}{pi}N,KY, {hor_ellipsis} final states is necessary for a reliable extraction of the N* parameters. To address this challenging issue, the Excited Baryon Analysis Center (EBAC) of Jefferson Lab has been conducting the comprehensive analysis of the world data of {gamma}N,{pi}N {yields} {pi}N,{eta}N,{pi}{pi}N,KY, {hor_ellipsis} reactions systematically, covering the wide energy and kinematic regions. The analysis is pursued with a dynamical coupled-channels (DCC) model, the EBAC-DCC model, within which the unitarity among relevant meson-baryon channels, including the three-body {pi}{pi}N channel, is fully taken into account.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High efficiency fluorescent excimer lamps: An alternative to mercury based UVC lamps

A high efficiency xenon excimer lamp radiating at 172 nm, with an internal phosphor coating shifting to UVC has been demonstrated, showing the feasibility of a cost effective alternative to UVC mercury lamps. Fluorescent lamps so designed can be fabricated in various geometries with high efficiency. Unlike other xenon excimer lamps based on dielectric barrier discharges this new system is highly compatible with existing and proposed phosphors as it operates in an inert gas environment at modest temperature and is subject only to 172 nm primary radiation. Using a lamp coated with a UVC phosphor we have demonstrated the feasibility of germicidal and curing lamps with 40% energy conversion efficiency and high power density. These lamps are rapidly switchable, have long projected lifetimes and are compatible with dimmers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Ultrafast energy transfer from rigid, branched side-chains into a conjugated, alternating copolymer

We present the synthesis and characterization of a benzodithiophene/thiophene alternating copolymer decorated with rigid, singly branched pendant side chains. We characterize exciton migration and recombination dynamics in these molecules in tetrahydrofuran solution, using a combination of static and time-resolved spectroscopies. As control experiments, we also measure electronic relaxation dynamics in isolated molecular analogues of both the side chain and polymer moieties. We employ semi-empirical and time-dependent density functional theory calculations to show that photoexcitation of the decorated copolymer using 395 nm laser pulses results in excited states primarily localized on the pendant side chains. We use ultrafast transient absorption spectroscopy to show that excitations are transferred to the polymer backbone faster than the instrumental response function, ∼250 fs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic domain observation of FeCo thin films fabricated by alternate monoatomic layer deposition

FeCo thin films are fabricated by alternate monoatomic layer deposition method on a Cu{sub 3}Au buffer layer, which in-plane lattice constant is very close to the predicted value to obtain a large magnetic anisotropy constant. The variation of the in-plane lattice constant during the deposition process is investigated by reflection high-energy electron diffraction. The magnetic domain images are also observed by a photoelectron emission microscope in order to microscopically understand the magnetic structure. As a result, element-specific magnetic domain images show that Fe and Co magnetic moments align parallel. A series of images obtained with various azimuth reveal that the FeCo thin films show fourfold in-plane magnetic anisotropy along 〈110〉 direction, and that the magnetic domain structure is composed only of 90∘ wall.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}

[N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} has been studied by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and impedance spectroscopy. The [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} hybrid compound is crystallized at room temperature (T ≈ 300 K) in the orthorhombic system with Pnma space group. Five phase transitions (T{sub 1} = 255 K, T{sub 2} = 282 K, T{sub 3} = 302 K, T{sub 4} = 320 K, and T{sub 5} = 346 K) have been proved by DSC measurements. The electrical technique was measured in the 10{sup −1}-10{sup 7} Hz frequency range and 233–363 K temperature interval. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law. The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is analyzed by different processes, which can be attributed to several models: the correlated barrier hopping model in phase I, the overlapping large polaron tunneling model in phase II, the quantum mechanical tunneling model in phase IV, and the non-overlapping small polaron tunneling model in phases III, V, and VI. The conduction mechanism is studied with the help of Elliot's theory, and the Elliot's parameters are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4}

The [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} single crystal has been analyzed by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and electrical impedance spectroscopy. [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} crystallizes at room temperature in the monoclinic system with P2{sub 1}/{sub C} space group. Three phase transitions at T{sub 1} = 226 K, T{sub 2} = 264 K, and T{sub 3} = 297 K have been evidenced by DSC measurements. The electrical technique was measured in the 10{sup −1}–10{sup 7} Hz frequency range and 203–313 K temperature intervals. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law (developed). The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} compound is studied by two processes which can be attributed to a hopping transport mechanism: the correlated barrier hopping model in phases I, II, and III, the non-overlapping small polaron tunneling model in phase IV. The conduction mechanism is interpreted with the help of Elliot's theory, and the Elliot's parameters are found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An alternative to the standard model

We present an extension of the standard model to dark sector with an unbroken local dark U(1){sub X} symmetry. Including various singlet portal interactions provided by the standard model Higgs, right-handed neutrinos and kinetic mixing, we show that the model can address most of phenomenological issues (inflation, neutrino mass and mixing, baryon number asymmetry, dark matter, direct/indirect dark matter searches, some scale scale puzzles of the standard collisionless cold dark matter, vacuum stability of the standard model Higgs potential, dark radiation) and be regarded as an alternative to the standard model. The Higgs signal strength is equal to one as in the standard model for unbroken U(1){sub X} case with a scalar dark matter, but it could be less than one independent of decay channels if the dark matter is a dark sector fermion or if U(1){sub X} is spontaneously broken, because of a mixing with a new neutral scalar boson in the models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗