Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

Model-independent data reductions of elastic proton–proton scattering

New developments in empirical analyses of the proton–proton differential cross section data at high energies are reported. Making use of an unconstrained model-independent parametrization for the scattering amplitude and two different fit procedures, all the experimental data in the center-of-mass energy interval 19.4–62.5 GeV are quite well described (optical point and data above the region of Coulomb-nuclear interference). The contributions from the real and imaginary parts of the amplitude beyond the forward direction are discussed and compared with the results from previous analyses and phenomenological models. Extracted overlap functions (impact parameter space) are outlined and a critical discussion on model-independent analyses and results are also presented.     

Nuclear-like effects in proton–proton collisions at high energy

We show that several effects considered nuclear effects are not nuclear in the sense that they do not only occur in nucleus–nucleus and hadron–nucleus collisions but, as well, they are present in hadron–hadron (proton–proton) collisions. The matter creation mechanism in hh, hA and AA collision is always the same. The p _T suppression of particles produced in large multiplicity events compared to low multiplicity events, the elliptic flow and the Cronin effect are predicted to occur in pp collisions at LHC energies as a consequence of the high density partonic medium obtained.     

Intramolecular surfaces for vicinal proton–proton coupling constants 3JHH

Equations for the intramolecular surfaces of the ³J_HH coupling constants in ethane, ethylene, and acetylene are formulated, and the corresponding coefficients are estimated from calculations at the DFT/B3LYP level. The chosen variables are changes in bond lengths, in the torsion angle φ between the coupled protons H_a and H_b, in bond angles, and in dihedral angles. The ³J_HH surface of ethane is formulated as an extended Karplus equation with the coefficients of a truncated Fourier series on the torsion angle φ expanded as second-order Taylor series in the chosen variables taking into account the invariance of ³J_HH under reflections and rotations of nuclear coordinates. Partial vibrational contributions from linear and square terms corresponding to changes in the geometry of the H_a ? C_a ? C_b ? H_b fragment are important while those from cross terms are small with a few exceptions. The ³J_HH surface of ethane is useful to predict contributions to ³J_HH from changes in local geometry of derivatives but vibrational contributions are predicted less satisfactorily. The predicted values at the B3LYP/BS2 level of the ³J_HH couplings (vibrational contributions at 300 K) from equilibrium geometries are 9.79 (?0.17) for acetylene, and 17.08 (1.93) and 10.73(0.93) for the trans and cis couplings of ethylene.     

Method study of parameter choice for a circular proton–proton collider

In this paper we show a systematic method of appropriate parameter choice for a circular proton–proton collider by using an analytical expression for the beam–beam tune shift limit, starting from a given design goal and technical limitations. A suitable parameter space has been explored. Based on the parameter scan, sets of appropriate parameters designed for a 50 km and 100 km circular proton–proton collider are proposed.     

Transverse spin asymmetries for W-production in proton–proton collisions

We study parity-even and parity-odd polarization observables for the process pp→l^±X$pp\to l^{\pm }X$, where the lepton comes from the decay of a W-boson. By using the collinear twist-3 factorization approach, we consider the case when one proton is transversely polarized, while the other is either unpolarized or longitudinally polarized. These observables give access to two particular quark–gluon–quark correlation functions, which have a direct relation to transverse momentum dependent parton distributions. We present numerical estimates for RHIC kinematics. Measuring, for instance, the parity-even transverse single spin correlation would provide a crucial test of our current understanding of single spin asymmetries in the framework of QCD.     

ATPF–a dedicated proton therapy facility

A proton therapy facility based on a linac injector and a slow-cycling synchrotron is proposed. To obtain good treatments for different cancer types, both the spot scanning method and the double-scattering method are adopted in the facility, whereas the nozzles include both gantry and fixed beam types. The proton accelerator chain includes a synchrotron of 250 MeV in maximum energy, an injector of 7 MeV consisting of an RFQ and a DTL linac, with a repetition rate of 0.5 Hz. The slow extraction using the third-order resonance and together with the RFKO method is considered to be a good method to obtain a stable and more-or-less homogenous beam spill. To benefit the spot scanning method, the extraction energy can be as many as about 200 between 60 MeV and 230 MeV. A new method – the emittance balancing technique of using a solenoid or a quadrupole rotator is proposed to solve the problem of unequal emittance in the two transverse planes with a beam slowly extracted from a synchrotron. The facility has been designed to keep the potential to be upgraded to include the carbon therapy in the future.     

Silica–zirconium phosphate–phosphoric acid composites: preparation,proton conductivity and use in gas sensors

Mesoporous composites made of silica and α-zirconium phosphate (SiO₂·xZrP) were synthesized starting from mixtures of delaminated ZrP dispersions and tetrapropylammonium oligosilicate solutions. The surface area of the composites reaches a maximum of 700 m²/g for x≈0.02, while the average pore diameter is about 40 Å for x in the range 0.05–0.35. In order to increase proton conductivity at low relative humidity (r.h.), SiO₂·xZrP·yH₃PO₄ composites were prepared and characterised by ²⁹Si and ³¹P MAS NMR and conductivity measurements. At 100 °C and 6% r.h., the conductivity of the composites, with H₃PO₄ loadings of 80% of the pore volume, rises from 5×10⁻⁴ to 2×10⁻² S/cm for x decreasing between 0.35 and 0.05, as a consequence of the concomitant increase of pore volume. For the composite with x=0.18, the dependence of conductivity on H₃PO₄ loading was also investigated at different temperatures and r.h. values. The combined increase of humidity, temperature and H₃PO₄ loading results in an increase of conductivity from 1×10⁻⁷ S/cm (y=0.09, T=25 °C, 0% r.h.) to 4×10⁻² S/cm (y=0.61, T=100 °C, 30% r.h.). SiO₂·0.18ZrP·0.61H₃PO₄ was also tested as a proton electrolyte in an oxygen sensor consisting of a disk of the composite sandwiched between a platinum sensing electrode and a reference electrode based on Ni_1−xO. The sensor is able to detect O₂ at room temperature in a dry environment with a response time of 20–30 s.     

Cross section for the Drell–Yan process in proton–proton collisions at the Large Hadron Collider (LHC)

The cross sections for the Drell–Yan process at the c.m. collision energy of \(\sqrt s \) = 13 TeV were calculated, and the results of these calculations are presented. The systematic errors associated with the uncertainties in the quark and gluon distributions and with the choice of scale for factorization and for the running QCD coupling constant are considered.     

Origin of tweed in Au–Cu–Al alloys

The premartensitic tweed in Au–Cu–Al alloys, contrary to previous thought that resort to defects, is confirmed to be associated with the coherent embryos of an intermediate phase (I phase) embedded in parent phase. The parent?→?I phase transformation temperature was measured by differential scanning calorimeter and dynamic mechanical analysers, which shifts from 82.3 to 557.6?°C depending on the alloy composition. X-ray diffraction and transmission electron microscopes (TEM) results show that the parent?→?I phase transformation is a charge density wave transition that cannot be suppressed even by melt-spun method, which shows obvious compositional inhomogeneity between I phase and parent. The results imply that the parent?→?I phase transition is a fast displacive transformation coupled with diffusion. Moreover, accompanying the parent?→?I phase transformation, alloys demonstrate diversified microstructure revealed by TEM observation, from tweed to chessboard nanowires or twins. These findings provide the experimental evidence for that parent?→?I phase transformation in Au–Cu–Al alloys is originated from pseudospinodal decomposition as theoretically predicted.     

Prediction of vicinal proton–proton coupling constants 3 J HH from density functional theory calculations

Vicinal coupling constants ³ J _HH have been calculated at the optimized geometries for a series of selected molecules with the aim of developing a practical procedure for predicting this kind of coupling. Calculations of couplings and optimizations of molecular geometries have been carried out at the DFT/B3LYP level using a moderate sized basis set. When the Fermi contact contributions to ³ J _HH calculated for 25 mono- and 23 1,1-di-substituted ethanes are multiplied by a factor of 0.904, the corresponding predicted couplings J ^pre are in good agreement with the experimental J ^exp couplings, with standard deviation σ of 0.10?Hz. When such a comparison is carried out for the remaining sets of molecules the σ deviation increases to 0.26?Hz for a dataset of 21 couplings from 11 monosubstituted cyclohexanes, to 0.19?Hz for a dataset of 40 couplings from 6 norbornane type molecules and to 0.25?Hz for a dataset of 54 couplings from 14 three-membered rings. For the complete dataset of 163 couplings the?σ?deviation amounts to 0.20?Hz. This figure is further reduced to 0.17?Hz by adding to the J ^pre coupling a small correction given by the term ?0.15cos?, depending on the dihedral angle ? between the coupled protons. A larger σ deviation of 0.31?Hz was reported for the best empirically parameterized extended Karplus equation. DFT J ^pre values could be further improved by more accurate calculations for the pertinent substituted ethane constituents of the molecule in question by applying a substituent effect model.     

Electrostatic assembles and optical properties of Au–CdTe QDs and Ag/Au–CdTe QDs

Au–CdTe and Ag/Au–CdTe assembles were firstly investigated through the static interaction between positively charged cysteamine-stabilized CdTe quantum dots (QDs) and negatively charged Au or core/shell Ag/Au nano-particles (NCs). The CdTe QDs synthesized in aqueous solution were capped with cysteamine which endowed them positive charges on the surface. Both Au and Ag/Au NCs were prepared through reducing precursors with gallic acid obtained from the hydrolysis of natural plant poly-phenols and favored negative charges on the surface of NCs. The fluorescence spectra of CdTe QDs exhibited strong quenching with the increase of added Au or Ag/Au NCs. Railey resonance scattering spectra of Au or Ag/Au NCs increased firstly and decreased latter with the concentration of CdTe QDs, accompanied with the solution color changing from red to purple and colorless at last. Experimental results on the effects of gallic acid, chloroauric acid tetrahydrate and other reagents demonstrated the static interaction occurred between QDs and NCs. This finding reveals the possibilities to design and control optical process and electromagnetic coupling in hybrid structures.