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At least 1,783 records · Page 99

Facile Fabrication of Hierarchical MOF–Metal Nanoparticle Tandem Catalysts for the Synthesis of Bioactive Molecules

Multifunctional metal–organic frameworks (MOFs) that possess permanent porosity are promising catalysts in organic transformation. Herein, we report the construction of a hierarchical MOF functionalized with basic aliphatic amine groups and polyvinylpyrrolidone-capped platinum nanoparticles (Pt NPs). The postsynthetic covalent modification of organic ligands increases basic site density in the MOF and simultaneously introduces mesopores to create a hierarchically porous structure. The multifunctional MOF is capable of catalyzing a sequential Knoevenagel condensation–hydrogenation–intramolecular cyclization reaction. The unique selective reduction of the nitro group to intermediate hydroxylamine by Pt NPs supported on MOF followed by intramolecular cyclization with a cyano group affords an excellent yield (up to 92%) to the uncommon quinoline N-oxides over quinolines. The hierarchical MOF and polyvinylpyrrolidone capping agent on Pt NPs synergistically facilitate the enrichment of substrates and thus lead to high activity in the reduction–intramolecular cyclization reaction. The bioactivity assay indicates that the synthesized quinoline N-oxides evidently inhibit the proliferation of lung cancer cells. Finally, our findings demonstrate the feasibility of MOF-catalyzed direct synthesis of bioactive molecules from readily available compounds under mild conditions.

36 MATERIALS SCIENCE↗

The Novel Carbapenem, JDB/PQ-1-219, Has Potent Broad Spectrum Activity against Multi-Drug Resistant Acinetobacter baumannii

Carbapenem resistance in Acinetobacter baumannii, driven largely by class D, along with class A and class B β- lactamases, has severely compromised the utility of these last resort antibiotics. As a result, infections caused by such pathogens are characterized by extremely high mortality rates. Here we describe the antimicrobial activity of the novel C5 methyl-substituted carbapenem JDB/PQ-1−219 against multidrug resistant A. baumannii and the mechanism of its interaction with its major carbapenemase, OXA-23. JDB/PQ-1-219 exhibits potent antimicrobial activity against A. baumannii producing various carbapenemases, with MICs that are all in the clinically susceptible range. The compound has unrestricted ingress through porins and avoids egress by efflux pumps, a unique property when compared to all commercial carbapenems. Kinetic experiments demonstrated that unlike for other carbapenems, acylation of OXA-23 by JDB/ PQ-1-219 is monophasic, and mass spectrometry studies showed that this results from the conversion of all enzyme into a reversible tetrahedral intermediate which gradually transitions into the stable acyl-enzyme complex. No deacylation of this complex is observed over a physiologically relevant time period, making JDB/PQ-1−219 an extremely potent inhibitor of OXA-23. Time-resolved crystallography revealed fine details of active site dynamics, leading to complete inhibition of the enzyme. Together, these studies identify JDB/PQ-1-219 as a uniquely effective novel carbapenem with clinically significant levels of activity against multidrug resistant A. baumannii.

Acinetobacter baumannii↗

Novel multilayer TiO 2 heterojunction decorated by low g-C 3 N 4 content and its enhanced photocatalytic activity under UV, visible and solar light irradiation

In this paper, we used a facile ball milling, microwave radiation and heating treatment method to achieve the surface modification of TiO 2 with low g-C 3 N 4 concentration, and a multilayer heterojunction composite with TiO 2 as the main part and g-C 3 N 4 as the modification agent was obtained. The obtained materials were analyzed by several characterizations to get information on their chemical composition, crystalline structure, vibrational features and optical properties. The photocatalytic performance was evaluated by degradation of rhodamine B (RhB) and methylene blue (MB) under UV, visible and direct solar light irradiation. Its photocatalytic activity was enhanced depended on the novel structure of g-C 3 N 4 /TiO 2 hybrid and the special Z-scheme electron-hole transfer model of multilayer heterointerfaces. The material preparation and structural features could be useful for the design and development of other photocatalysts with high photocatalytic activity.

54 ENVIRONMENTAL SCIENCES↗

Sub-nanometre resolution of atomic motion during electronic excitation in phase-change materials

Phase-change materials based on Ge-Sb-Te alloys are widely used in industrial applications such as nonvolatile memories, but reaction pathways for crystalline-to-amorphous phase-change on picosecond timescales remain unknown. Femtosecond laser excitation and an ultrashort x-ray probe is used to show the temporal separation of electronic and thermal effects in a long-lived (>100 ps) transient metastable state of Ge 2 Sb 2 Te 5 with muted interatomic interaction induced by a weakening of resonant bonding. Due to a specific electronic state, the lattice undergoes a reversible nondestructive modification over a nanoscale region, remaining cold for 4 ps. An independent time-resolved x-ray absorption fine structure experiment confirms the existence of an intermediate state with disordered bonds. Furthermore, this newly unveiled effect allows the utilization of non-thermal ultra-fast pathways enabling artificial manipulation of the switching process, ultimately leading to a redefined speed limit, and improved energy efficiency and reliability of phase-change memory technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Search for new physics in B{yields}D*{tau}nu-bar {sub {tau}} decay

B physics offers important tests of the Standard Model at low energies. Recently, BaBar observed significant deviations from the Standard Model expectations in the semileptonic B{yields}D{sup (*)}{tau}{nu}{sub {tau}} decays. Interestingly, the measured leptonic B{yields}{tau}{nu} branching fraction also deviates from CKM unitarity predictions. Motivated by these results we investigate the most general set of lowest dimensional effective operators leading to modifications of b{yields}c(u) (semi)tauonic transitions. Allowing for general flavor violation, we find that among possible operator structures, new contributions from right-right vector and right-left scalar quark currents provide viable explanations of the anomalies. In addition, we identify a number of B{yields}D*{tau}{nu}{sub {tau}} transition observables with the power to discriminate among the various effective operators' contributions. They are the differential decay rate, longitudinal D* polarization fraction, D*-{tau} opening angle asymmetry and the {tau} helicity asymmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Shear flow instabilities induced by trapped ion modes in collisionless temperature gradient turbulence

One important issue in turbulence self-organization is the interplay between the Kelvin–Helmholtz (KH) instability and streamers and/or zonal flows. This question has been debated for a long time. The effects of the KH instability and its position in the sequence of events between streamers, turbulence, and zonal flows have been investigated with a reduced gyro-bounce averaged kinetic code devoted to study the primary ion temperature gradient (ITG) instability linked to trapped ion modes (TIM). In toroidal geometry, the specific dynamics of TIM linked to trapped particles becomes important when the frequency of ITG modes falls below the ion bounce frequency, allowing one to average on both the cyclotron and bounce motion fast time scales. This reduction of the number of degrees of freedom leads to a strong reduction of computer resources (memory and computation time). Bounce-averaged gyrokinetic code can be considered as a toy model able to describe basic structures of turbulent transport in tokamak devices. In particular, by means of this code, we have observed that the energy injected in the system by the TIM instability is exchanged between streamers and zonal flows by means of KH vortices that grow along these structures in the nonlinear phase. The energy transfer occurs throughout the relaxation phase of the streamer growth leading to a modification of the KH modes and to the generation of the zonal flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dodelson-Widrow production of sterile neutrino Dark Matter with non-trivial initial abundance

The simplest way to create sterile neutrinos in the early Universe is by their admixture to active neutrinos. However, this mechanism, connected to the Dark Matter (DM) problem by Dodelson and Widrow (DW), cannot simulatenously meet the relic abundance constraint as well as bounds from structure formation and X-rays. Nonetheless, unless a symmetry forces active-sterile mixing to vanish exactly, the DW mechanism will unavoidably affect the sterile neutrino DM population created by any other production mechanism. We present a semi-analytic approach to the DW mechanism acting on an arbitrary initial abundance of sterile neutrinos, allowing to combine DW with any other preceeding production mechanism in a physical and precise way. While previous analyses usually assumed that the spectra produced by DW and another mechanism can simply be added, we use our semi-analytic results to discuss the validity of this assumption and to quantify its accurateness, thereby also scrutinising the DW spectrum and the derived mass bounds. We then map our results to the case of sterile neutrino DM from the decay of a real SM singlet coupled to the Higgs. Finally, we will investigate aspects of structure formation beyond the usual simple free-streaming estimates in order to judge on the effects of the DW modification on the sterile neutrino DM spectra generated by scalar decay.

79 ASTRONOMY AND ASTROPHYSICS↗

Cosmic growth signatures of modified gravitational strength

Cosmic growth of large scale structure probes the entire history of cosmic expansion and gravitational coupling. To get a clear picture of the effects of modification of gravity we consider a deviation in the coupling strength (effective Newton's constant) at different redshifts, with different durations and amplitudes. We derive, analytically and numerically, the impact on the growth rate and growth amplitude. Galaxy redshift surveys can measure a product of these through redshift space distortions and we connect the modified gravity to the observable in a way that may provide a useful parametrization of the ability of future surveys to test gravity. In particular, modifications during the matter dominated era can be treated by a single parameter, the ''area'' of the modification, to an accuracy of ∼0.3% in the observables. We project constraints on both early and late time gravity for the Dark Energy Spectroscopic Instrument and discuss what is needed for tightening tests of gravity to better than 5% uncertainty.

79 ASTRONOMY AND ASTROPHYSICS↗

A computationally efficient approach for calculating galaxytwo-point correlations

We developed a modification to the calculation of the two-point correlation function commonly used in the analysis of large-scale structure in cosmology. An estimator of the two-point correlation function is constructed by contrasting the observed distribution of galaxies with that of a uniformly populated random catalogue. The assumption that the distribution of random galaxies in redshift is independent of angular position allows us to replace pair-wise combinatorics with fast integration over probability maps. The new method significantly reduces the computation time while simultaneously increasing the precision of the calculation. Also, it only requires cosmological parameters at the last and least computationally expensive stage, which allows for faster exploration of the parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗

Pore-Scale Study of the Impact of Fracture and Wettability on Two-Phase Flow Properties of Rock

Fractures and wettability are among other factors that can strongly affect the twophase flow properties of porous media. Maximal-inscribed spheres (MIS) and finite-difference flow simulations on computer-generated structures mimicking micro-CT images of fractured rock suggest the character of the capillary pressure and relative permeability curves modification by natural or induced fracture and wettability alteration.

54 ENVIRONMENTAL SCIENCES↗

Radiation Response of Low Dimensional Carbon Systems

The project is aimed at understanding the fundamentals of radiation response of low dimensional carbon systems and irradiation-induced mechanical property changes, with a focus on the unique phenomena caused by their geometry, boundary, and quantum size effects. In comparison with their bulk counterparts (graphite), radiation responses of low-dimensional carbon systems are substantially different. The differences exist at almost every stage of defect development, namely, displacement creation, damage cascade, thermal spike formation defect recombination, defect clustering, and structural reconstruction. Many traditional concepts in ion-solid interaction theory do not apply at the nanoscale or require substantial modification. Through this project, we systematically studied various aspects of radiation damage development in graphene, carbon nanotubes (CNTs), and graphite.

36 MATERIALS SCIENCE↗

Scattering of Radio Frequency Waves by Density Fluctuations in Tokamak Plasmas

In tokamak fusion plasmas, coherent fluctuations in the form of blobs or filaments and incoherent fluctuations due to turbulence are routinely observed in the scrape-off layer. Radio frequency (RF) electromagnetic waves, excited by antenna structures placed near the wall of a tokamak, have to propagate through the scrape-off layer before reaching the core of the plasma. RF waves in the electron cyclotron and lower hybrid range of frequencies are commonly used to modify the current profile. In the International Thermonuclear Experimental Reactor (ITER), electron cyclotron waves are expected to stabilize the neoclassical tearing mode by providing current in the island region. While the effect of fluctuations on RF waves has not been quantified experimentally, there are telltale signs, arising from differences between results from simulations and from experiments, that fluctuations can modify the spectrum of RF waves. Consequently, pioneering theoretical studies and complementary computer simulations have been pursued to elucidate the impact of fluctuations on RF waves. These studies, using the full complement of Maxwell's equations for a cold, magnetized plasma, show that the Poynting flux in the wake of the filament develops spatial structure due to diffraction and shadowing. The uniformity of power flow into the plasma is affected by side-scattering, modifications to the wave spectrum, and coupling to plasma waves other than the incident RF wave. The Snell's law and the Fresnel equations have been reformulated within the context of magnetized plasmas. These are distinctly different from their counterparts in scalar dielectric media, and reveal new and important physical insight into the scattering of RF waves. All of these studies apply to the scattering of RF waves in any frequency range and for arbitrary variations in density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Salt Waste Processing Facility Project (SWPF) project management improvements: Working under a cost cap contract - 15523

The Salt Waste Processing Facility (SWPF), located at the Savannah River Site (SRS) in Aiken, South Carolina, is a multi-billion dollar LRW processing facility that represents the keystone for the U.S. Department of Energy (DOE)-EM clean-up mission at SRS. In June 2013, DOE and Parsons agreed to Contract Modification 0116 that definitized the remaining work to achieve Construction Complete with a target schedule and a cost cap contract structure. The SWPF project is currently 85 percent complete with construction, and approximately 10 percent complete with commissioning. To date there have been numerous lessons learned with regard to contract and project management, procurement, construction, safety and quality assurance approaches (both good practices and mistakes). These lessons learned are considered to be of significant value in improving the state of major project execution within the DOE-EM clean-up program as well as to the wider DOE complex. An overview of the current SWPF project status is provided, along with challenges associated with operating under a cost cap environment within a cost-plus contract structure. Key lessons learned will be discussed including contract management, baseline development and acceptance under DOE O 413.3, Program and Project Management for the Acquisition of Capital Assets requirements, cost and schedule control, change management and risk strategies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Edge-Enhanced Oxygen Evolution Reactivity at Ultrathin, Au-Supported Fe 2 O 3 Electrocatalysts

Transition metal oxides have gained attention as promising oxygen evolution reaction (OER) electrocatalysts in alkaline electrolytes, but heterogeneities in typical catalyst samples often obscure key structure–property relationships that are essential for developing higher performance materials. Here, we have combined ultrahigh vacuum surface science techniques, electrochemical measurements, and density functional theory (DFT) to quantify structure-dependent OER activity in a series of well-defined electrocatalysts. We describe a direct correlation between the population of Fe edge-site atoms and the OER activity of ultrathin Fe 2 O 3 nanostructures (~0.5 nm apparent height) grown on Au(111) substrates. Hydroxylated Fe atoms residing at edge-sites along the catalyst/support interface were spectroscopically identified as key reaction centers, and these Fe edge-site atoms were estimated to produce OER turnover frequencies approximately 150 times higher than that of Fe atoms on the catalyst surface at an applied potential of 1.8 V vs the reversible hydrogen electrode. Impressively, ultrathin Fe 2 O 3 /Au nanostructures with a high density of catalytically active Fe edge-site atoms outperformed an ultrathin IrOx/Au catalyst at moderate overpotentials. DFT calculations revealed more favorable OER at edge sites along the Fe 2 O 3 /Au interface, with lower predicted overpotentials due to beneficial modification of intermediate binding. Our results demonstrate how a combination of surface science, electrochemistry, and computational modeling can be used to identify key structure–property relationships in a well-defined electrocatalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

One-step room temperature synthesis of very small γ-Fe{sub 2}O{sub 3} nanoparticles

Graphical abstract: - Highlights: • One-step synthesis of 3 nm maghemite nanoparticles is reported. • Maghemite nanoparticles can be synthesized from a ferric solution. • γ-Fe{sub 2}O{sub 3} NPs can be obtained if the precursor has Fe(III) in tetrahedral interstices. • HR-TEM, Mössbauer, XAFS and magnetometry analysis proved the maghemite existence - Abstract: Very small maghemite nanoparticles (∼3 nm) are obtained through a one-step synthesis at room temperature. The fast neutralization reaction of a ferric solution in a basic medium produces an intermediate phase, presumably two-line ferrihydrite, which in oxidizing conditions is transformed to maghemite nanoparticles. The synthesis of maghemite, as final product of the reaction, was characterized by High-Resolution Transmission Electron Microscopy (HR-TEM), X-ray Absorption Fine Structure (XAFS), Mössbauer spectroscopy, and magnetometry. The XAFS technique allowed the analysis of the crystallographic variations into maghemite nanoparticles as a result of modification in its surface/volume ratio. Mössbauer spectroscopy at low temperature (4.2 K) confirms the presence of Fe(III) in tetrahedral and octahedral interstices, in the stoichiometry corresponding to maghemite. The specific magnetization, M vs H (3 K and 300 K, up to 7 T) and temperature dependence of the magnetization (50 Oe by ZFC mode, 2 K ≤ T ≤ 300 K) indicate that maghemite nanoparticles of 3 nm are in superparamagnetic state with a blocking temperature close to 36 K.

36 MATERIALS SCIENCE↗

Locating Methyl-Etherified and Methyl-Esterified Uronic Acids in the Plant Cell Wall Pectic Polysaccharide Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II) is a structurally complex pectic polysaccharide that exists as a borate ester cross-linked dimer in the cell walls of all vascular plants. The glycosyl sequence of RG-II is largely conserved, but there is evidence that galacturonic acid (GalA) methyl etherification and glucuronic acid (GlcA) methyl esterification vary in the A sidechain across plant species. Methyl esterification of the galacturonan backbone has also been reported but not confirmed. Here we describe a new procedure, utilizing aq. sodium borodeuteride (NaBD4)-reduced RG-II, to identify the methyl esterification status of backbone GalAs. Our data suggest that up to two different GalAs are esterified in the RG-II backbone. We also adapted a procedure based on methanolysis and NaBD4 reduction to identify 3-, 4-, and 3,4-O-methyl GalA in RG-II. These data, together with matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF) MS analysis of sidechain A generated from selected RG-IIs and their NaBD4-reduced counterparts, suggest that methyl etherification of the ß-linked GalA and methyl esterification of the GlcA are widespread. Nevertheless, the extent of these modifications varies between plant species. Our analysis of the sidechain B glycoforms in RG-II from different dicots and nonpoalean monocots suggests that this sidechain has a minimum structure of an O-acetylated hexasaccharide (Ara-[MeFuc]-Gal-AceA-Rha-Api-). To complement these studies, we provide further evidence showing that dimer formation and stability in vitro is cation and borate dependent. Taken together, our data further refine the primary sequence and sequence variation of RG-II and provide additional insight into dimer stability and factors controlling dimer self-assembly.

BASIC BIOLOGICAL SCIENCES↗

Discovery and characterization of an iminocoumarin scaffold as an inhibitor of MEKK2 (MAP3K2)

Highlights: • Two novel small molecule inhibitors of MEKK2 discovered from screening. • Structures validated and activities confirmed in multiple MEKK2 biochemical assays. • Synthesis of analogs for iminocoumarin scaffold led to ≥20-fold more potent analogs. • Kinase profiling indicated that scaffold modifications could increase selectivity. • One analog inhibited ERK5 pathway activation in cells and cell migration. The kinase MEKK2 (MAP3K2) activates the MEK5/ERK5 cell signaling pathway and may play an important role in tumor growth and metastasis. Thus, MEKK2 may represent a novel kinase target for cancer. In order to identify inhibitors of MEKK2, we screened a library of compounds using a high throughput MEKK2 intrinsic ATPase enzyme assay. We identified two hits with validated structures and confirmed activity in the primary assay (IC{sub 50} values = 322 nM and 7.7 μM) and two orthogonal MEKK2 biochemical assays. Compound 1, the more potent hit, was the subject of further investigation. Limited structure-activity relationship (SAR) studies were performed on this iminocoumarin hit which resulted in ≥20-fold more potent analogs (e.g. 8 and 16 nM IC{sub 50}). Two analogs had improved selectivity in a 50-member kinase profiling panel compared to the hit. These studies suggested that substitutions around the phenoxy ring of this scaffold can impart improved potency and selectivity for MEKK2. Analog Compound 1s (16 nM IC{sub 50}) was further verified by external testing to inhibit MEKK2 and MEKK3 with similar potencies. Compound 1s displayed activity in cell-based assays in which it inhibited ERK5 pathway activation in cells and inhibited cell migration in a scratch assay. Thus, we have identified a scaffold that has promising potential to be developed into a highly selective and potent inhibitor of MEKK2. Information from these SAR studies provides specific guidance for the future design of MEKK2 inhibitor probes.

60 APPLIED LIFE SCIENCES↗

Selected Topics on Nuclear Structure in Rare Electroweak Processes

We analyze the active-shell occupation probabilities of {sup 76}Ge and their contribution to the single- and double-beta decay matrix elements of this isotope. Strength modifications of the nucleon spin-orbit interaction are introduced for a better comparison with experimental data. The relation of this spin-orbit interaction with the nucleon densities is explored, and the latter are analyzed for {sup 76}Ge in the context of parity-violating electron scattering as a tool to extract accurate experimental information on neutron distributions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗