Irradiation-induced formation of nanocrystallites with C15 Laves phase structure in bcc iron

A three-dimensional periodic structure is proposed for self-interstitial clusters in body-centered-cubic metals, as opposed to the conventional two-dimensional loop morphology. The underlying crystal structure corresponds to the C15 Laves phase. Using density functional theory and interatomic potential calculations, we demonstrate that in α-iron these C15 aggregates are highly stable and immobile and that they exhibit large antiferromagnetic moments. They form directly in displacement cascades, and they can grow by capturing self-interstitials. They thus constitute an important new element to account for when predicting the microstructural evolution of iron base materials under irradiation.     

New precision limit on the strange vector form factors of the proton

The parity-violating cross-section asymmetry in the elastic scattering of polarized electrons from unpolarized protons has been measured at a four-momentum transfer squared Q2 = 0.624 GeV2 and beam energy E(b) = 3.48 GeV to be A(PV) = -23.80 ± 0.78(stat) ± 0.36(syst) parts per million. This result is consistent with zero contribution of strange quarks to the combination of electric and magnetic form factors G(E)(s) + 0.517G(M)(s) = 0.003 ± 0.010(stat) ± 0.004(syst) ± 0.009(ff), where the third error is due to the limits of precision on the electromagnetic form factors and radiative corrections. With this measurement, the world data on strange contributions to nucleon form factors are seen to be consistent with zero and not more than a few percent of the proton form factors.     

Surface modifications of illite in concentrated lime solutions investigated by pyridine adsorption

The surface properties and functionality of an illite-containing clay mineral in alkaline solutions containing increasing quantities of calcium hydroxide were investigated using FTIR monitored pyridine adsorption at various temperatures. Results showed that the binding behavior of electron donor pyridine molecules to illite platelets is mostly governed by electron acceptor sites located at the edges of the clay particles. The binding of bulky hydrated calcium ions at the surface of the illite platelets decreases the surface area of illite. Moderate thermal treatments up to 450 °C do not affect the structure of the clay mineral but strongly decrease the number of Lewis and Brönsted sites available at the edges of the clay platelets.     

Scattering of acoustic waves by macroscopically inhomogeneous poroelastic tubes

Wave propagation in macroscopically inhomogeneous porous materials has received much attention in recent years. For planar configurations, the wave equation, derived from the alternative formulation of Biot's theory of 1962, was reduced and solved recently: first in the case of rigid frame inhomogeneous porous materials and then in the case of inhomogeneous poroelastic materials in the framework of Biot's theory. This paper focuses on the solution of the full wave equation in cylindrical coordinates for poroelastic tubes in which the acoustic and elastic properties of the poroelastic tube vary in the radial direction. The reflection coefficient is obtained numerically using the state vector (or the so-called Stroh) formalism and Peano series. This coefficient can then be used to straightforwardly calculate the scattered field. To validate the method of resolution, results obtained by the present method are compared to those calculated by the classical transfer matrix method in the case of a two-layer poroelastic tube. As an example, a long bone excited in the sagittal plane is considered. Finally, a discussion is given of ultrasonic time domain scattered field for various inhomogeneity profiles, which could lead to the prospect of long bone characterization.     

Measurements of isomeric cross-section ratios for neutron capture in the resonances region

The creation of isomeric nuclei by neutron capture in the resonances energy range was studied with the lead slowing-down assembly CIRENE. The isomeric-ratio measurement of 8 nuclei allows to determine the spin of the compound nucleus at the binding energy. An experiment on ¹⁷⁷Lu underlines the role of the spin of a resonance on the isomeric-state feeding probability.     

Competition of hydrophobic and Coulombic interactions between nanosized solutes

The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure molecular dynamics simulations of model solutes carrying various charge patterns. The results for neutral solutes agree well with earlier findings, and with predictions of simple macroscopic considerations: substantial hydrophobic attraction may be traced back to strong depletion ("drying") of the solvent between the solutes. This hydrophobic attraction is strongly reduced when the solutes are uniformly charged, and the total force becomes repulsive at sufficiently high charge; there is a significant asymmetry between anionic and cationic solute pairs, the latter experiencing a lesser hydrophobic attraction. The situation becomes more complex when the solutes carry discrete (rather than uniform) charge patterns. Due to antagonistic effects of the resulting hydrophilic and hydrophobic "patches" on the solvent molecules, water is once more significantly depleted around the solutes, and the effective interaction reverts to being mainly attractive, despite the direct electrostatic repulsion between solutes. Examination of a highly coarse-grained configurational probability density shows that the relative orientation of the two solutes is very different in explicit solvent, compared to the prediction of the crude implicit solvent representation. The present study strongly suggests that a realistic modeling of the charge distribution on the surface of globular proteins, as well as the molecular treatment of water, are essential prerequisites for any reliable study of protein aggregation.     

Solute-solvent interactions in water-tert-butyl alcohol mixtures. III. ΔG θ, ΔH θ, and ΔS θ for dissociation of aliphatic carboxylic acids in water-rich media

Standard Gibbs free energies, enthalpies, and entropies for the dissociation of various aliphatic carboxylic acids are obtained through potnetiometric and calorimetric measurements in water-tert-butyl alcohol mixtures. Results are discussed in terms of solvent structural effects for the proton exchange reaction and in terms of the compensation law to explain enthalpic and entropic effects.Part I, ref 4; Part II,Thermochimica Acta 6, 283 (1973).     

1H and 13C chemical shifts for acridines: Part XIX. N,N'-diacylproflavine derivatives

The 1H and 13C NMR resonances of 15 N,N'-diacylproflavines were assigned completely and unequivocally using a concerted application of one- and two-dimensional experiments (DEPT, gs-COSY, gs-HMQC and gs-HMBC).