q value and parent energy optimization using a low-voltage ionization approach increases resolution in linear ion trap mass spectrometry

In this work, the isolation step in the linear ion trap was performed using different “q values” conditions at a low collision-induced dissociation (CID) energy leading to the parent ion resolution improvements, reasonably due to better ion energy distribution. According to the results, we obtained a greater resolution and mass accuracy operating in both traditional electrospray and low voltage ionization near the q value = 0.778 and with a CID energy of 10%. This effect was evaluated with low-molecular-mass compounds (skatole and arginine). The proposed optimization yielded a superior instrument performance without adding technological complexity to mass spectrometry analyses.     

Shocks and cold fronts in galaxy clusters

The currently operating X-ray imaging observatories provide us with an exquisitely detailed view of the Megaparsec-scale plasma atmospheres in nearby galaxy clusters. At z<0.05$z<0.05$, the Chandra  's 1^″$1^{″}$ angular resolution corresponds to linear resolution of less than a kiloparsec, which is smaller than some interesting linear scales in the intracluster plasma. This enables us to study the previously unseen hydrodynamic phenomena in clusters: classic bow shocks driven by the infalling subclusters, and the unanticipated “cold fronts,” or sharp contact discontinuities between regions of gas with different entropies. The ubiquitous cold fronts are found in mergers as well as around the central density peaks in “relaxed” clusters. They are caused by motion of cool, dense gas clouds in the ambient higher-entropy gas. These clouds are either remnants of the infalling subclusters, or the displaced gas from the cluster's own cool cores.     

New q‐Hermite polynomials: characterization,operators algebra and associated coherent states

This paper addresses a construction of new q‐Hermite polynomials with a full characterization of their main properties and corresponding raising and lowering operator algebra. The three‐term recursive relation as well as the second‐order differential equation obeyed by these new polynomials are explicitly derived. Relevant operator actions, including the eigenvalue problem of the deformed oscillator and the self‐adjointness of the related position and momentum operators, are investigated and analyzed. The associated coherent states are constructed and discussed with an explicit resolution of the induced moment problem. The phase collapse in a q‐deformed boson system is studied.     

Synthesis and characterization of visible light responsive N-TiO2 mixed crystal by a modified hydrothermal process

N doped TiO₂ with anatase and rutile mixed crystal were prepared by using tetrabutyl titanate as the precursor via a modified hydrothermal process and calcination at 320 °C. The microstructure and morphology of samples were characterized by XRD, UV-vis-DRS, FTIR and XPS. The results showed that N-TiO₂ particles were crystallized to anatase and rutile mixed crystal structure; they were presented narrow particle size distribution, and the average particle size was ca. 13.5 nm calculated from XRD results. It was found that the N-doped TiO₂ particles showed strong visible-light absorption and high photocatalytic activity for the mineralization of Rhodamine B under irradiation by visible light (400-500 nm). The high visible-light photocatalytic activity of the obtained N-doped TiO₂ might result from the synergetic effect of nitrogen doping and the mixed lattice structure of N-TiO₂. Possible mechanism of N-TiO₂ mixed crystal formed under hydrothermal conditions was discussed.     

误差非线性回归模型基于几何方法的若干二阶渐近性质

该文用微分几何方法对AR(q)误差非线性回归模型若干二 阶渐近性质进行了研究. 作者基于Fisher信息阵在欧氏空间定义了内积，并在期望参数空间建立了几何结构. 基于上述几何结构，给出了AR(q)误差非线性回归模型若干二阶渐近性质的曲率表示. 将前人的一些结果推广到AR(q)误差非线性回归模型.      

Novel Dual‐Site‐Binding Neuraminidase Inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods

Neuraminidase is a significant anti‐influenza target that plays crucial role in virus replication cycle. The discovery of 150‐cavity in Group‐1 neuraminidase provides us a novel mentality of designing inhibitor which can bind with both conserved site and 150‐cavity. In order to discover novel dual‐site‐binding inhibitors, a 3D chemical‐feature‐based pharmacophore model was established to cover dual‐site in neuraminidase. The dual‐site‐binding model was consistent in predicting the binding conformation of Group‐1 neuraminidase inhibitor and applied for virtual screening of Specs database. Compound 4 (ZINC05790048) that aligned well to the model was selected after multiple filtrations for molecular dynamics simulations, indicating improved binding energy with neuraminidase. It can sever as the lead compound for a novel series of inhibitors.     

The effect of competition between the frequency of the field and the frequency of the spin flipping on the kinetics of Ising metamagnet

We consider the effect of a variable representing the competition between the frequency of the field and the frequency of the spin flipping (Ω) on the dynamics of the metamagnetic Ising model in a cubic lattice under the presence of a time varying (oscillating) external magnetic field. The system is modelled with a formalism of master equation at a mean-field level. The time averaged staggered magnetization (Ms) acts as the order parameter and divides temperature field plane into three regions: anti-ferromagnetic, paramagnetic and coexistence of anti-ferromagnetic and paramagnetic phases. It is observed that the topology of the dynamical phase diagram depends strongly on Ω as well as the ratio between interlayer and intralayer couplings.     

High-probability quantum state transfer among nodes of an open XXZ spin chain

This Letter concerns the problem of the high probability state transfer among s² symmetrically placed nodes of the N-node chain of spins 1/2 with the XXZ Hamiltonian. We consider examples with (N,s)=(4,4), (N,s)=(6,4) and (N,s)=(8,8).     

Phase diagram of the 3D bimodal random-field Ising model

The one-parametric Wang-Landau (WL) method is implemented together with an extrapolation scheme to yield approximations of the two-dimensional (exchange-energy, field-energy) density of states (DOS) of the 3D bimodal random-field Ising model (RFIM). The present approach generalizes our earlier WL implementations, by handling the final stage of the WL process as an entropic sampling scheme, appropriate for the recording of the required two-parametric histograms. We test the accuracy of the proposed extrapolation scheme and then apply it to study the size-shift behavior of the phase diagram of the 3D bimodal RFIM. We present a finite-size converging approach and a well-behaved sequence of estimates for the critical disorder strength. Their asymptotic shift-behavior yields the critical disorder strength and the associated correlation length's exponent, in agreement with previous estimates from ground-state studies of the model.