A study of the static yield stress in a binary Lennard-Jones glass

The stress-strain relations and the yield behavior of a model glass (a 80:20 binary Lennard-Jones mixture) is studied by means of molecular dynamics simulations. In a previous paper it was shown that, at temperatures below the glass transition temperature, Tg, the model exhibits shear banding under imposed shear. It was also suggested that this behavior is closely related to the existence of a (static) yield stress (under applied stress, the system does not flow until the stress sigma exceeds a threshold value sigmay). A thorough analysis of the static yield stress is presented via simulations under imposed stress. Furthermore, using steady shear simulations, the effect of physical aging, shear rate and temperature on the stress-strain relation is investigated. In particular, we find that the stress at the yield point (the "peak"-value of the stress-strain curve) exhibits a logarithmic dependence both on the imposed shear rate and on the "age" of the system in qualitative agreement with experiments on amorphous polymers, and on metallic glasses. In addition to the very observation of the yield stress which is an important feature seen in experiments on complex systems like pastes, dense colloidal suspensions and foams, further links between our model and soft glassy materials are found. An example is the existence of hysteresis loops in the system response to a varying imposed stress. Finally, we measure the static yield stress for our model and study its dependence on temperature. We find that for temperatures far below the mode coupling critical temperature of the model (Tc = 0.435 in Lennard-Jones units), sigmay decreases slowly upon heating followed by a stronger decrease as Tc is approached. We discuss the reliability of results on the static yield stress and give a criterion for its validity in terms of the time scales relevant to the problem.     

New insights into ethene epoxidation on two oxidized Ag[111] surfaces

Reaction mechanisms and activation energies for the complete conversion of ethene to ethene epoxide on two recently characterized oxidized Ag{111} surfaces have been determined from density functional theory. On both surfaces, epoxidation proceeds through a two-step nonconcerted mechanism via an oxametallacycle intermediate. The key implications are that both surfaces are active and that epoxidation can take place over a wide O coverage regime.     

The level scheme of133Sb

Nuclear spectroscopy studies of ₅₁ ¹³³ Sb₈₂ have been performed at the recoil fission product separators JOSEF and LOHENGRIN. A tentative level scheme has been established for this nucleus with one proton in addition to the doubly closed shell core¹³²Sn. Two isomeric states with half-lives of 3 and 16 μs have been found at excitation energies of >4300 keV and 4526 keV, respectively. Lower limits of 15/2 are deduced for the spins of these levels. The h_11/2 proton state is suggested at 2792 keV in agreement with the systematics of the lighter Z=51 isotopes and the heavier N=82 isotones. Several states have been observed between 4300 and 4600 keV which are probably due to the coupling of the single proton to core-excited states which have energies between 4000 and 4800 keV.     

Prompt fission induced by antiproton annihilation at rest on heavy nuclei

Antiproton induced fission probabilities of U²³⁸, Bi²⁰⁹, Pb²⁰⁸ and Au¹⁷⁷ are reported together with the mass distribution of the fission fragments in the U²³⁸ and Bi²⁰⁹ cases. The charged particles multiplicities observed in co-incidence with fission have, also, been measured for U and Bi and are presented.Dedicated to Peter Armbruster on the occasion of his 60th birthday in recognition of his important contribution to modern Nuclear Physics     

Evidence for a 10+ state in132Te

A new isomeric state witht _1/2=3.9±0.3μs has been observed in the nucleus ₅₂ ¹³² Te₈₀ which has two protons more and two neutrons less than the doubly magic isobar ₅₀ ¹³² Sn₈₂. The deexcitation pattern suggests spin and parity 10⁺ for this level near 2,700 keV which is populated in fission. The energy and the half-life of the isomer can be understood with the assumption that it is the 10⁺ level based on theh ₁₁ ^2/?2 neutron hole configuration.     

Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited: a new assignment of structural changes and crystal-field effects 25 years later

Variable-temperature (1)H and (13)C NMR measurements of the D(3)-symmetrical triple-helical complexes [Ln(L1-2H)(3)](3)(-) (L1 = pyridine-2,6-dicarboxylic acid; Ln = La-Lu) show evidence of dynamic intermolecular ligand-exchange processes whose activation energies depend on the size of the metal ion. At 298 K, the use of diastereotopic probes in [Ln(L3-2H)(3)](3)(-) (L3 = 4-ethyl-pyridine-2,6-dicarboxylic acid) shows that fast intramolecular P <==> M interconversion between the helical enantiomers occurs on the NMR time scale. Detailed analyses of the paramagnetic NMR hyperfine shifts according to crystal-field independent techniques demonstrate the existence of two different helical structures, one for large lanthanides (Ln = La-Eu) and one for small lanthanides (Ln = Tb-Lu), in complete contrast with the isostructurality proposed 25 years ago. A careful reconsideration of the original crystal-field-dependent analysis shows that an abrupt variation of the axial crystal-field parameter A(0)2 parallels the structural change leading to some accidental compensation effects that prevent the detection of structural variations according to the classical one-nucleus method. Crystal structures in the solid state and density functional theory calculations in the gas phase provide structural models that rationalize the paramagnetic NMR data. A regular triple-helical structure is found for small lanthanides (Ln = Tb-Lu) in which the terdentate chelating ligands are rigidly tricoordinated to the metals. A flexible and distorted structure is evidenced for Ln = La-Eu in which the central pyridine rings interact poorly with the metal ion. The origin of the simultaneous variation of structural parameters and crystal-field and hyperfine constants near the middle of the lanthanide series is discussed together with the use of crystal-field-independent techniques for the interpretation of paramagnetic NMR spectra in axial lanthanide complexes.