地温‘流’泛导的溃变与地震预报

本文在泛系的广义转化、优化和泛导变变关系中的非线性动力系统的溃变理论［１，２］的启发下，利用［２］的方法显化了非线性热传导方程的溃变与实际的地温‘流’演变类似·为此，作者结合１９７６年唐山大地震进行了相应的模拟·结果表明：地震前后的地温‘流’溃变可以用于地震预报，对唐山大地震约有５个月的预见期·若地温‘流’体现地壳运动的不可积的泛导方程，在信息充分的条件下，显化其溃变机理。

Hydrolysis Mechanism of the NAMI-A-type Antitumor Complex （HL）[trans-RuCl4L（dmso-S）] （L=1-methyl-l,2,4-triazole）

The hydrolysis process of Ru（III） complex （HL）[trans-RuC14L（dmso-S）] （L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide） （1）, a potential antitumor complex similar to the well-known antitumor agent （Him）[trans-RuC14 （dmso-S）（im）] （NAMI-A, im=imidazole）, was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.

Light-Induced Reaction of Benzene with Carbonates

We found an ultraviolet （UV）-light induced formation of biphenyl and sodium benzoate from benzene and sodium carbonate. The reaction happens in the interface of benzene and aqueous solution at the room temperature. After 5 h of UV-light exposure, 11.4% of initial amount of 4.4 g （5.0 mL） benzene are converted to biphenyl and sodium benzoate, which are distributed in benzene and aqueous solution, respectively. Using density function theory （DFT） and time dependent DFT, we have investigated the mechanism of this light-induced reaction, and found that the sodium carbonate is not only a reactant for the formation of sodium benzoate, but also a catalyst for the formation of biphenyl.

Enhancement of CTLs induced by DCs loaded with ubiquitinated hepatitis B virus core antigen

AIM： To investigate whether hepatitis B virus （HBV） could induce a hepatitis B virus core antigen （HBcAg）specific cytotoxic T lymphocyte （CTL） response in vitro by dendritic cells （DCs） transduced with lentiviral vector-encoding ubiquitinated hepatitis B virus core antigen （LV-Ub-HBcAg）.METHODS： Recombinant LV-Ub-HBcAg were transfected into highly susceptible 293 T cells to obtain high virus titres, Bone marrow-derived DCs isolated from BALB/c mice were cultured with recombinant granulocyte-macrophage colony-stimulating factor and recombinant interleukin （IL）-4. LV-Ub-HBcAg, lentiviral vector-encoding hepatitis B virus core antigen （LV-HBcAg）, lentiviral vector （LV） or lipopolysaccharide were added to induce DC maturation, and the DC phenotypes were analyzed by flow cytometry. The level of IL-12 in the supernatant was detected by enzyme-linked immunosorbent assay （ELISA）. T lymphocytes were proliferated using Cell Counting Kit-8. DCs were cultured and induced to mature using different LVs, and co-cultured with allogeneic T cells to detect the secretion levels of IL-2, IL-4, IL-10and interferon-γ in the supernatants of T cells by ELISA. Intracellular cytokines of proliferative T cells were analyzed by flow cytometry, and specific CTL activity was measured by a lactate dehydrogenase release assay.RESULTS： LV-Ub-HBcAg-induced DCs secreted more IL-12 and upregulated the expression of CD80, CD86 and major histocompatibility class ]I, DCs sensitised by different LVs effectively promoted cytokine secretion; the levels of IL-2 and interferon-y induced by LV-Ub- HBcAg were higher than those induced by LV-HBcAg, Compared with LV-HBcAg-transduced DCs, LV-Ub- HBcAg-transduced DCs more efficiently stimulated the proliferation of T lymphocytes and generated HBcAgspecific cytotoxic T lymphocytes.CONCLUSION： LV-Ub-HBcAg effectively induced DC maturation. The mature DCs efficiently induced T cell polarisation to Thl and generated HBcAg-specific CTLs.

Improved H_∞ control for networked control systems with network-induced delay and packet dropout

The H_∞ performance analysis and controller design for linear networked control systems(NCSs) are presented.The NCSs are considered a linear continuous system with time-varying interval input delay by assuming that the sensor is time-driven and the logic Zero-order-holder(ZOH) and controller are event-driven.Based on this model,the delay interval is divided into two equal subintervals for H_∞ performance analysis.An improved H_∞ stabilization condition is obtained in linear matrix inequalities(LMIs) framework by adequately considering the information about the bounds of the input delay to construct novel Lyapunov–Krasovskii functionals(LKFs).For the purpose of reducing the conservatism of the proposed results,the bounds of the LKFs differential cross terms are properly estimated without introducing any slack matrix variables.Moreover,the H_∞ controller is reasonably designed to guarantee the robust asymptotic stability for the linear NCSs with an H_∞ performance level γ.Numerical simulation examples are included to validate the reduced conservatism and effectiveness of our proposed method.

Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X=S, Se,Te)

Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.

A Mini Max Theorem for the Functionals with Hemicontinuous Gteaux Derivative and the Solution of the Boundary Value Problem for the Nonlinear Wave Equation

In this paper, a mini max theorem was showed mega which the paper proves a new existent and unique result on solution of the boundary value problem for the nonlinear wave equation by using the mini max theorem.

Progress and prospects of photocatalytic conversion of low-concentration NOx

NOx can cause severe environmental problems such as acid rain and photochemical smog,endangering human health and the living environment.Among them,NO pollution accounts for about 95%.NO can exist stably in the air for a long time when the concentration is lower than the ppm level.Therefore,the conversion of low concentration of NO has attracted more and more attention.However,traditional physical or chemical methods are difficult to deal with low concentration of NO,having high requirements on equipment and being not cost‐effective.Semiconductor photocatalytic technology can convert low concentration of NO into non‐toxic products and reduce its harm.This work briefly surveys the commonly used materials,modification methods,and mechanisms for semiconductor photocatalytic conversion of low concentration of NO.In addition,the challenges and prospects of ppb level of NO treatment are also discussed,aiming to promote the development of semiconductor photocatalytic conversion of NO.

First Principles Study on FeAs Single Layers

FeAs^- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on firstprinciples calculations using generalized gradient approximation （GGA） and GGA＋U. The calculated single-layer geometric and electronic structures are inconsistent with that of bulk materials. The bulk collinear antiferromagnetic ground state failed to be obtained in the FeAs^- single layer. The monotonous behavior of the Fe-As distance in z direction upon electron or hole doping is also in contrast with bulk materials. The results indicate that, in LaFeAsO and BaFe2As2, interactions between FeAs layer and other layers beyond simple charge doping are important, and a single FeAs layer may not represent a good model for Fe based superconducting materials.

Nuclear effects of ethanol-induced proteasome inhibition in liver cells

Alcohol ingestion causes alteration in several cellular mechanisms, and leads to inflammation, apoptosis, immunological response defects, and fibrosis. These phenomena are associated with significant changes in the epigenetic mechanisms, and subsequently, to liver cell memory. The ubiquitin-proteasome pathway is one of the vital pathways in the cell that becomes dysfunctionial as a result of chronic ethanol consumption. Inhibition of the proteasome activity in the nucleus causes changes in the turnover of transcriptional factors, histone modifying enzymes, and therefore, affects epigenetic mechanisms. Alcohol consumption has been associated with an increase in histone acetylation and a decrease in histone methylation, which leads to gene expression changes. DNA and histone modifications that result from ethanol-induced proteasome inhibition are key players in regulating gene expression, especially genes involved in the cell cycle, immunological responses, and metabolism of ethanol. The present review highlights the consequences of ethanol-induced proteasome inhibition in the nucleus of liver cells that are chronically exposed to ethanol.

Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters： A Hydroperoxyl- Mediated Pathway

We report a comprehensive theoretical investigation of the catalytic reaction mechanisms of propene epoxidation on gold nanoclusters using density functional theory （DFT）. We have shown that water acts as a catalytic promoter for propene epoxidation on gold catalysts. Even without reducible supports, hydroperoxyl （OOH） and hydroxyl （OH） radicals are readily formed on small-size gold clusters from co-adsorbed H20 and 02, with energy barriers as low as 4-6 kcal/mol （1 cal = 4.186 J）. Propene epoxidation occurs easily through reactions between C3H6 and the weakened O-O bond of the OOH radicals on the surfaces of gold clusters.

TRIM4 modulates type I interferon induction and cellular antiviral response by targeting RIG-I for K63-1inked ubiquitination

RIG-I is a pivotal cytoplasmic sensor that recognizes different species of viral RNAs. This recognition leads to activation of the transcription factors NF-κB and IRF3, which collaborate to induce type I interferons （IFNs） and innate antiviral response. In this study, we identified the TRIM family protein TRIM4 as a positive regulator of RIG-I-mediated IFN induction. Overexpression of TRIM4 potentiated virus-triggered activation of IRF3 and NF-κB, as well as IFN-13 induction, whereas knockdown of TRIM4 had opposite effects. Mechanistically, TRIM4 associates with RIG-I and targets it for K63-linked poiyubiquitination. Our findings demonstrate that TRIM4 is an important regulator of the virus-induced IFN induction pathways by mediating RIG-I for K63-Unked ubiquitination.

CROSS-DIFFUSION INDUCED TURING PATTERNS IN A SEX-STRUCTURED PREDATOR-PREY MODEL

In this paper, we consider a sex-structured predator prey model with strongly coupled nonlinear reaction diffusion. Using the Lyapunov functional and Leray Schauder degree theory, the existence and stability of both homogenous and heterogenous steady-states are investigated. Our results demonstrate that the unique homogenous steady-state is locally asymptotically stable for the associated ODE system and PDE system with self-diffusion. With the presence of the cross-diffusion, the homogeneous equilibrium is destabilized, and a heterogenous steady-state emerges as a consequence. In addition, the conditions guaranteeing the emergence of Turing patterns are derived.

Geometrical structures, and electronic and transport properties of a novel two-dimensional β-GaS transparent conductor

Two-dimensional （2D） materials are highly promising for flexible electronics, and graphene is the only well-studied transparent conductor. Herein, density functional theory has been used to explore a new transparent conducting material via adsorption of H on a 2D β-GaS sheet. This adsorption results in geometrical changes to the local structures around the H. The calculated electronic structures reveal metallic characteristics of the 2D α-GaS material upon H adsorption and a large optical band gap of 2.72 eV with a significant Burstein-Moss shift of 0.67 eVo The simulated electrical resistivity is as low as 10^-4 Ω.cm, comparable to the benchmark for ITO thin films.

Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.

Electronics and Structural Properties of Single-Walled Carbon Nanotubes Interacting with a Glucose Molecule: ab initio Calculations

The adsorption of glucose molecule on single-walled carbon nanotubes(SWCNTs)is investigated by density functional theory calculations.Adsorption energies and equilibrium distances are evaluated,and glucose binding to the typical semiconducting and metallic nanotubes with various diameters and chirality are compared.We also investigated the role of the structural defects on the adsorption capability of the SWCNTs.We could observe larger adsorption energies for the larger diameters semiconducting CNTs,while the story is paradoxical for the metallic CNTs.The obtained results reveal that the adsorption energy is significantly higher for nanotubes with higher chiral angles.Finally,the adsorption energies are calculated for defected nanotubes for various configurations such as glucose molecule approaching to the pentagon,hexagon,and heptagon sites in the tube surface.We find that the respected defects have a minor contribution to the adsorption mechanism of the glucose on SWNTs.The calculation of electron transfers and the density of states supports that the electronic properties of SWCNTs do not change significantly after the gluycose molecular adsorption.Consequently,one can predict that presence of glucose would neither modify the electronic structure of the SWCNTs nor direct to a change in the conductivity of the intrinsic nanotubes.

Monolayer NbF:a 4d-analogue of cuprates

The electronic structure and possible electronic orders in monolayer NbF4 are investigated by density functional theory and functional renormalization group.Because of the niobium-centered octahedra,the energy band near the Fermi level is found to derive from the 4 dxyorbital,well separated from the other bands.Local Coulomb interaction drives the undoped system into an antiferromagnetic insulator.Upon suitable electron/hole doping,the system is found to develop dx2à-y2 wave superconductivity with sizable transition temperature.Therefore,the monolayer NbF4 may be an exciting 4d1 analogue of cuprates,providing a new two-dimensional platform for high-Tc superconductivity.