Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations

Formation and dissociation mechanisms of C-C＋ base pairs in acidic and alkaline environments are investigated, employing ab initio quantum chemical calculations. Our calculations suggest that, in an acidic environment, a cytosine monomer is first protonated and then dimerized with an unprotonated cytosine monomer to form a C-C＋ base pair; in an alkaline environment, a protonated cytosine dimer is first unprotonated and then dissociated into two cytosine monomers. In addition, the force for detaching a C-C＋ base pair was found to be inversely proportional to the distance between the two cytosine monomers. These results provide a microscopic mechanism to qualitatively explain the experimentally observed reversible formation and dissociation of i-motifs.     

Investigation of the topological shape of bovine serum albumin in solution by small-angle x-ray scattering at Beijing synchrotron radiation facility

This paper reports that at a newly constructed small-angle x-ray scattering station of Beijing Synchrotron Radia- tion Facility, the topological shape of ligand-free bovine serum albumin in solution has been investigated. An appropriate scattering curve is obtained and the calculated value of the gyration radius is 31.2~=t=0.25 ~_ （11=0.1 nm） which is co- incident with other ones＇ results. It finds that the low-resolution structure models obtained by making use of ab initio reconstruction methods are fitting the crystal structure of human serum albumin very well. All of these results perform the potential of the beamline to apply to structural biology studies. The characteristics, the defects, and the improving measures of the station in future are also discussed.     

mechanical and thermodynamic properties of α-and β-Si3N4 ceramics： ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4. The ground-state parameters accord quite well with the experimental data. Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K. The α → β phase transformation would not occur in a pressure range of 0-40 （3Pa and a temperature range of 0 300 K. Actually, the α → β transition occurs at 1600 K and 7.98 GPa. For α-and β-Si3N4, the c axes are slightly more incompressible than the a axes. We conclude that β-Si3N4 is a hard material and ductile in nature. On the other hand, β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0 - 010 GPa. Besides, the thermodynamic properties such as entropy, heat capacity, and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures. Significant features in these properties are observed at high temperature. The calculated results are in good agreement with available experimental data and previous theoretical values. Many fundamental solid-state properties are reported at high pressure and high temperature. Therefore, our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

Theoretical study on K, L, and M X-ray transition energies and rates of neptunium and its ions

The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations, the contributions from Breit interaction and quantum electrodynamics （QED） effects （vacuum polarization and self-energy）, as well as nu- clear finite mass and volume effects, are taken into account. The calculated transition energies and rates are found to be in good agreement with other experimental and theoretical results. The accuracy of the results is estimated and discussed. Furthermore, we calculated the transition energies of the same lines radiating from the decaying transitions of the K-, L-, and M-shell hole states of Np ions with the charge states Np1＋ to Np6＋ for the first time. We found that for a specific line, the corresponding transition energies relating to all the Np ions are almost the same; it means the outermost electrons have a very small influence on the inner-shell transition processes.     

Supersymmetry and Solution of Dirac Equation with Vector and Scalar Potentials

The Dirac equations with vector and scalar potentials of the Coulomb types in two and three dimensions are solved using the supersymmetric quantum mechanics method. For the system of such potentials, the analytical expressions of the matrix dements for both position and momentum operators are obtained.     

Design and construction progress of BRIF

A new RIB project, the Beijing Radioactive Ion-beam Facility （BRIF）, has been running at CIAE since 2004. In this project, a 100 MeV H-cyclotron, CYCIAE-100, is selected as the driving accelerator providing a 75-100 MeV, 200-500 μA proton beam. An ISOL system employs two stage separators to reach the mass resolution of 20000. Its RIB beam will be injected into the existing Tandem and a superconducting booster installed down stream of the Tandem will increase the energy by 2 MeV/q. The progress of BRIF, giving special emphasis to CYCIAE-100, will be introduced in this paper.     

Superconducting high pressure phase of germane

High-pressure structures of germane (GeH4) are explored through ab initio evolutionary methodology to reveal a metallic monoclinic structure of C2/c (4 molecules/cell). The C2/c structure consists of layerlike motifs containing novel "H2" units. Enthalpy calculations suggest a remarkably wide decomposition (Ge+H2) pressure range of 0-196 GPa, above which C2/c structure is stable. Perturbative linear-response calculations for C2/c GeH4 at 220 GPa predict a large electron-phonon coupling parameter lambda of 1.12 and the resulting superconducting critical temperature reaches 64 K.     

Charmonium spectroscopy and decay at CLEO-c

We report recent results on charmonium spectroscopy and decay from the CLEO-c experiment at the Cornell electrompositron storage ring accelerator, CESR. Most of the results are based on the analysis of 54 pb-1 of luminosity collected at the ψ（2S） resonance, corresponding to 27 M ψ（2S） decays. We concentrate on radiative decays of ψ（2S） and J/ψ, on two-body mesonic decay of XcJ, on hadronic decay of the he, and on higher multipoles in the two-photon cascade ψ（2S）→γχcJ, XcJ→γJ/ψ.     

Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.     

On Camassa-Holm Equation with Self-Consistent Sources and Its Solutions

Regarded as the integrable generalization of Camassa-Holm （CH） equation, the CH equation with self-consistent sources （CHESCS） is derived. The Lax representation of the CHESCS is presented. The conservation laws for CHESCS are constructed. The peakon solution, N-soliton, N-cuspon, N-positon, and N-negaton solutions of CHESCS are obtained by using Darboux transformation and the method of variation of constants.     

Status and accuracy of the Monte Carlo generators for luminosity measurements

The status and accuracy of the precision Monte Carlo generators used for luminosity measurements at flavour factories is reviewed. It is shown that, thanks to a considerable, long-term effort in tuned comparisons between the predictions of independent programs, as well as in the validation of the generators against the presently available calculations of the next-to-next-to-leading order QED corrections to Bhabha scattering, the theoretical accuracy reached by the most precise tools is of about one per mille. This error estimate is valid for realistic experimental cuts, appears to be quite robust and is already sufficient for very accurate luminosity measurements. However, recent progress and possible advances to further improve it are also discussed.     

Influences of anionic and cationic dopants on the morphology and optical properties of PbS nanostructures

Selenium and zinc are used as anionic and cationic dopant elements to dope PbS nanostructures. The undoped and doped PbS nanostructures are grown using a thermal evaporation method. Scanning electron microscopy （SEM） results show similar morphologies for the undoped and doped PbS nanostructures. X-ray diffraction （XRD） patterns of three sets of the nanostructures indicate that these nanostructures each have a PbS structure with a cubic phase. Evidence of dopant incorporation is demonstrated by X-ray photoelectron spectroscopy （XPS）. Raman spectra of the synthesized samples con- firm the XRD results and indicate five Raman active modes, which relate to the PbS cubic phase for all the nanostructures. Room temperature photoluminescence （PL） and UV-Vis spectrometers are used to study optical properties of the undoped and doped PbS nanostructures. Optical characterization shows that emission and absorption peaks are in the infrared （IR） region of the electromagnetic spectrum for all PbS nanostructures. In addition, the optical studies of the doped PbS nanos- tructures reveal that the band gap of the Se-doped PbS is smaller, and the band gap of the Zn-doped PbS is bigger than the band gap of the undoped PbS nanostructures.     

Remarks on interpretations of the Eotvos experiment and misinterpretation of E=mc^2

The Eotvos experiment on the verification of equivalence between inertial mass and gravitational mass of a body is famous for its accuracy. A question is, however, can these experimental results be applied to the case of a physical space in general relativity, where the space coordinates could be arbitrary？ It is pointed out that it can be validly applied because it has been proven that Einstein＇s equivalence principle for a physical space must have a frame of reference with the Euclidean-like structure. Will claimed further that such an overall accuracy can be translated into an accuracy of the equivalence between inertial mass and each type of energy. It is shown that, according to general relativity, such a claim is incorrect. The root of this problem is due to an inadequate understanding of special relativity that produced the famous equation E=mc^2, which must be understood in terms of energy conservation. Concurrently, it is pointed out that this error is a problem in Will＇s book, ‘Theory and Experiment in Gravitational Physics＇.     

Design and construction of the first prototype ionization chamber for CSNS and PA beam loss monitor （BLM） system

Design and construction of the first prototype ionization chamber for CSNS and Proton Accelerator （PA） beam loss monitor （BLM） system is reported. The low leakage current （〈0.1 pA）, good plateau （≈800 V） and linearity range up to 200 Roentgen/h are obtained in the first prototype. All of these give us good experience for further improving the ionization chamber construction.     

Invariant Sets and Exact Solutions to Nonlinear Diffusion Equations with x-Dependent Convection and Absorption

In this paper, we introduce a new invariant set Eo={u：ux=f＇（x）F（u）＋ε[g＇（x）-f＇（x）g（x）]F（u）×exp（-∫^u1/F（z）dz）}where f and g are some smooth functions of x, ε is a constant, and F is a smooth function to be determined. The invariant sets and exact sohltions to nonlinear diffusion equation ut = （ D（u）ux）x ＋ Q（x, u）ux ＋ P（x, u）, are discussed. It is shown that there exist several classes of solutions to the equation that belong to the invariant set Eo.     

Measurement of the response function and the detection effciency of an organic liquid scintillator for neutrons between 1 and 30 MeV

The light output function of a φ50.8 mm×50.8 mm BC501A scintillation detector was measured in the neutron energy region of 1 to 30 MeV by fitting the pulse height （PH） spectra for neutrons with the simulations from the NRESP code at the edge range. Using the new light output function, the neutron detection effciency was determined with two Monte-Carlo codes, NEFF and SCINFUL. The calculated effciency was corrected by comparing the simulated PH spectra with the measured ones. The determined effciency was verified at the near threshold region and normalized with a Proton-Recoil-Telescope （PRT） at the 8-14 MeV energy region.     

Pseudo-differential Operators and Generalized Lax Equations in Symbolic Computation

In this paper, the pseudo-differential operators and the generalized Lax equations in integrable systems are implemented in symbolic software Mathematica. A great deal of differential polynomials which appear in the procedure are dealt with by differential characteristic chain method. Using the program, several classical examples are given.     

Impact of symmetrized and Burt—Foreman Hamiltonians on spurious solutions and energy levels of InAs/GaAs quantum dots

<正>We present a systematic investigation of calculating quantum dots(QDs) energy levels using the finite element method in the frame of the eight-band k·p method.Numerical results including piezoelectricity,electron and hole levels,as well as wave functions are achieved.In the calculation of energy levels,we do observe spurious solutions(SSs) no matter Burt-Foreman or symmetrized Hamiltonians are used.Different theories are used to analyse the SSs,we find that the ellipticity theory can give a better explanation for the origin of SSs and symmetrized Hamiltonian is easier to lead to SSs.The energy levels simulated with the two Hamiltonians are compared to each other after eliminating SSs,different Hamiltonians cause a larger difference on electron energy levels than that on hole energy levels and this difference decreases with the increase of QD size.     

Entropy of Quantum Dynamical Systems and Sufficient Families in Orthomodular Lattices with Bayessian State

The purpose of the present paper is to study the entropy hs（Ф） of a quantum dynamical systems Ф = （ L, s, Ф）, where s is a bayessian state on an orthomodular lattice L. Having introduced the notion of entropy hs（ Ф, A） of partition A of a Boolean algebra B with respect to a state s and a state preserving homomorphism Ф, we prove a few results on that, define the entropy of a dynamical system hs（Ф）, and show its invariance. The concept of sufficient families is also given and we establish that hs （Ф） comes out to be equal to the supremum of hs （Ф,A）, where A varies over any sufficient family. The present theory has then been extended to the quantum dynamical system （ L, s, Ф）, which as an effect of the theory of commutators and Bell inequalities can equivalently be replaced by the dynamical system （B, s0, Ф）, where B is a Boolean algebra and so is a state on B.     

Competition between α-decay and β-decay for heavy and superheavy nuclei

In this work, the β-stable region for Z 90 is proposed based on a successful binding energy formula.The calculated β-stable nuclei in the β-stable region are in good agreement with the ones obtained by Mo¨ller et al. The half-lives of the nuclei close to the β-stable region are calculated and the competition between α-decay andβ-decay is systematically investigated. The calculated half-lives and the suggested decay modes are well in line with the experimental results. The decay modes are mostly β--decay above the β-stable region. Especially for Z 111,all the decay modes are β--decay. Regarding the nuclei above the β-stable region, α-decay and β--decay(α+β-)can occur simultaneously when Z 112. This is a very interesting phenomenon. The competition between α-decay and β-decay is very complex and drastic below the β-stable region. The predictions for half-lives and decay modes of the nuclei with Z =107–110 are presented in detail.