1,823 research outputs found

    Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale

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    The role of mineral surfaces in the adsorption, transport, formation, and degradation of natural organic matter (NOM) in the biosphere remains an active research area owing to the difficulties in identifying proper working models of both NOM and mineral phases present in the environment. The variety of aqueous chemistries encountered in the subsurface (e.g., oxic vs. anoxic, variable pH) further complicate this field of study. Recently, the advent of nanoscale probes such as X-ray adsorption spectroscopy and surface vibrational spectroscopy applied to study such complicated interfacial systems have enabled new insight into NOM-mineral interfaces. Additionally, due to increasing capabilities in computational chemistry, it is now possible to simulate molecular processes of NOM at multiple scales, from quantum methods for electron transfer to classical methods for folding and adsorption of macroparticles. In this review, we present recent developments in interfacial properties of NOM adsorbed on mineral surfaces from a computational point of view that is informed by recent experiments

    Vibrations and Berry Phases of Charged Buckminsterfullerene

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    A simple model of electron-vibron interactions in buckminsterfullerene ions is solved semiclassically. Electronic degeneracies of C60_{60}n−^{n-} induce dynamical Jahn-Teller distortions, which are unimodal for n ⁣≠ ⁣3n\!\ne\!3 and bimodal for n ⁣= ⁣3n\!=\!3. The quantization of motion along the Jahn-Teller manifold leads to a symmetric-top rotator Hamiltonian. I find Molecular Aharonov-Bohm effects where electronic Berry phases determine the vibrational spectra, zero point fluctuations, and electrons' pair binding energies. The latter are relevant to superconductivity in alkali-fullerenes.Comment: Latex 11 pages. IIT-00

    Dynamics of Excited Electrons in Copper and Ferromagnetic Transition Metals: Theory and Experiment

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    Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which is based on the Boltzmann equation and includes effects of photoexcitation, electron-electron scattering, secondary electrons (cascade and Auger electrons), and transport of excited carriers out of the detection region. From this we determine the time-resolved two-photon photoemission (TR-2PPE). Thus a direct comparison of calculated relaxation times with experimental results by means of TR-2PPE becomes possible. The comparison indicates that the magnitudes of the spin-averaged relaxation time \tau and of the ratio \tau_\uparrow/\tau_\downarrow of majority and minority relaxation times for the different ferromagnetic transition metals result not only from density-of-states effects, but also from different Coulomb matrix elements M. Taking M_Fe > M_Cu > M_Ni = M_Co we get reasonable agreement with experiments.Comment: 23 pages, 11 figures, added a figure and an appendix, updated reference

    Isolation and Monitoring of the Endohedral Metallofullerenes Y@C82 and Sc3@C82:On-Line Chromatographic Separation with EPR Detection

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    The direct coupling of high-performance liquid chromatography (HPLC) with on-line electron paramagnetic resonance (EPR) detection is demonstrated for monitoring separations of endohedral metallofullerenes (M@C2n). The HPLC-EPR approach readily permits detection of the paramagnetic species, such as Y@C82 and Sc3@C82, in the presence of the dominant empty-cage fullerenes (C60, C70) and diamagnetic metallofullerenes (e.g., M2@C2n). The results indicate that on-line EPR provides a noninvasive, selective detector for HPLC metallofullerene separations that is readily adaptable to air-sensitive and/or labile compounds. Specifically, the “EPR-active” metallofullerenes, Y@C82 and Sc3@C82, are selectively monitored on-line for an initial separation of the metallofullerene fraction from the dominant empty-cage fullerenes utilizing a combination of polystyrene columns. This preparative “cleanup” procedure is followed by HPLC-EPR separation and monitoring of Y@C82 and Sc3@C82 species using a selective tripodal π-acidic-phase column (Trident-Tri-DNP) for the final stages of isolation

    Body Fixed Frame, Rigid Gauge Rotations and Large N Random Fields in QCD

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    The "body fixed frame" with respect to local gauge transformations is introduced. Rigid gauge "rotations" in QCD and their \Sch equation are studied for static and dynamic quarks. Possible choices of the rigid gauge field configuration corresponding to a nonvanishing static colormagnetic field in the "body fixed" frame are discussed. A gauge invariant variational equation is derived in this frame. For large number N of colors the rigid gauge field configuration is regarded as random with maximally random probability distribution under constraints on macroscopic--like quantities. For the uniform magnetic field the joint probability distribution of the field components is determined by maximizing the appropriate entropy under the area law constraint for the Wilson loop. In the quark sector the gauge invariance requires the rigid gauge field configuration to appear not only as a background but also as inducing an instantaneous quark-quark interaction. Both are random in the large N limit.Comment: 29 pages LATEX, Weizmann Institute preprint WIS-93/40/Apr -P

    Gravitational waves from rapidly rotating neutron stars

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    Rapidly rotating neutron stars in Low Mass X-ray Binaries have been proposed as an interesting source of gravitational waves. In this chapter we present estimates of the gravitational wave emission for various scenarios, given the (electromagnetically) observed characteristics of these systems. First of all we focus on the r-mode instability and show that a 'minimal' neutron star model (which does not incorporate exotica in the core, dynamically important magnetic fields or superfluid degrees of freedom), is not consistent with observations. We then present estimates of both thermally induced and magnetically sustained mountains in the crust. In general magnetic mountains are likely to be detectable only if the buried magnetic field of the star is of the order of B≈1012B\approx 10^{12} G. In the thermal mountain case we find that gravitational wave emission from persistent systems may be detected by ground based interferometers. Finally we re-asses the idea that gravitational wave emission may be balancing the accretion torque in these systems, and show that in most cases the disc/magnetosphere interaction can account for the observed spin periods.Comment: To appear in 'Gravitational Waves Astrophysics: 3rd Session of the Sant Cugat Forum on Astrophysics, 2014', Editor: Carlos F. Sopuert

    Supplementing feedlot steers and heifers with Zilmax increases proportions of strip loin, chuck clod, and top sirloin steaks exceeding Warner-Bratzler shear force thresholds, whereas aging moderates this effect

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    Ractopamine hydrochloride (Elanco, Greenfield, IN) and Zilmax (zilpaterol hydrochloride; Intervet/Schering-Plough, Millsboro, DE) are ÎČ-adrenergic agonists approved in the United States and several other countries to increase growth rate, improve efficiency of feed utilization, and increase carcass meat yield. Zilmax has been shown to improve feed efficiency by 26% and increase hot carcass weight, longissimus muscle area, and meat yield. However, a few studies have shown that Zilmax significantly increased Warner-Bratzler shear force values (decreased tenderness). The objectives of our research were to determine the effects of supplementing feedlot diets of steers and heifers with Zilmax for 0, 20, 30, or 40 days before harvest and the subsequent effects of 7, 14, and 21 days of aging on tenderness of steer and heifer Longissimus lumborum (from strip loins) and heifer Triceps brachii (from chuck clods) and Gluteus medius (from top sirloin butts) muscles
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