Chemical Reaction and Energy Transfer Between Hot H Atoms and CO2 Molecules

Collisions between hot H atoms and CO2 molecules were studied experimentally by time resolved Fourier transform infrared emission spectroscopy. H atoms with three translational energies, 174.7, 241.0 and 306.2 k J/mol respectively, were generated by UV laser photolysis to initiate a chemical reaction of H＋CO2→OH＋CO. Vibrationally excited CO （v≤2） was observed in the spectrum, where CO was the product of the reaction. The highly efficient T-V energy transfer fro,n the hot H atoms to the CO2 was verified too. The highest vibrational level of v=4 in CO2 （va） was found. Rate ratio of the chemical reaction to the energy transfer was estimated as 10.

Autler-Townes Splitting in Photoelectron Spectrum of Three-Level Li2 Molecule in Ultrashort Pulse Laser Fields

The Autler-Townes （AT） splitting in femtosecond photoelectron spectrum of three-level Li2 molecules is theoretically investigated using time-dependent quantum wave packet method. With proper femtosecond laser pulses, three peaks of the AT splitting can be observed in the photoelectron spectrum. The AT splitting stems from rapid Rabi oscillation caused by intense ultrashort laser pluses. The effects of laser parameters on the molecular ionization dynamics are also discussed.

Autler-Townes splitting in photoelectron spectra of K_2 molecule

We investigate Autler-Townes splitting in the photoelectron spectra of K2 molecule driven by pump-probe pulses via employing the time-dependent wave packet approach. It is found that the magnitude of Aulter-Townes splitting varies with the wavelength of the intense laser pulse. In particular, the phenomenon of Aulter-Townes splitting vanishes for the far-off resonance of the pump pulse. Also, the split peaks of Autler Townes in the case of resonant pump pulse give us an approach to directly obtaining the transition dipole moment of a molecule.

Si_2O_2 molecule:structure of ground state and the excited properties under different external electric fields

Geometry and vibrational frequencies of the ground state of Si2O2 molecule are studied using density function theory （DFT） at the level of cc-pvtz and 6-311-k＋G^＊＊. It is found that the optimizing value by B31yp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si2O2 molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.

DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H_2O molecule

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

EDTA-2Na-磷酸蒸馏-全自动流动注射分析仪联用测定高粱、大曲、酒醅中氰化物含量

该实验采用乙二胺四乙酸二钠(EDTA-2Na)-磷酸(2 g-5 m L)蒸馏体系对高粱、大曲、酒醅中的氰化物进行蒸馏提取,并结合全自动流动注射分析技术建立了高粱、大曲、酒醅中氰化物的快速测定方法。结果表明,氰化物在5~200μg/L范围内具有良好的线性关系(R2=0.999 6),检出限(LOD)为8.10μg/kg,定量限(LOQ)为25.00μg/kg;精密度、重复性、稳定性均良好,相对标准偏差(RSD)均<10%;样品的加标回收率为82.23%~97.64%。该检测技术前处理简便,检测效率较高,定量结果准确可靠,适用于大批量高粱、大曲、酒醅样品中氰化物的检测分析,对于提升白酒的质量安全监测能力具有重要的实际意义。

LaNbO_(4)掺杂对Na-β"-Al_(2)O_(3)固态电解质性能的改善

离子导体陶瓷材料的高断裂强度和优异热稳定性对于解决目前困扰碱金属电池发展的热失控问题具有重要意义,但其在室温下表现出的较高离子传输阻力限制了全固态电池的实际性能。以Na-β"-Al_(2)O_(3)(SBA)这一具备独特层状二维Na^(+)传导结构的离子导体陶瓷为研究对象,通过合成具备“微弹性”特点的LaNbO_(4)陶瓷作为第二相来对SBA的晶粒间隙进行填充修饰,以改善SBA在室温下的离子传导性能。结果表明,0.50 wt.%的LaNbO_(4)掺入量对SBA的提升效果最佳,修饰后的SBA室温离子电导率达到了2.061 mS·cm^(-1)。对应的活化能也从纯相SBA的0.1714 eV降低到了0.1545 eV。陶瓷横截面的SEM图像表明,合适比例的LaNbO_(4)掺入不仅提高了SBA的烧结致密度,也改善了SBA的晶体生长趋势,因此修饰后的SBA的阻抗值发生了降低。在室温全固态对称钠电池的恒流循环实验中,使用掺杂SBA组装的对称电池能够以更低的电压运行也从实验层面上印证了上述观点。

Cloning and identification of an angiostatic molecule IP-10/crg-2

AIM To obtain human and murine cDNAsencoding IFN--y inducible protein 10 (lP--10) andcytokine responsive gene--2 (Crg-2).METHODS The encoding genes of lP-10 and Crg2 were amplified by RT--PCR from Cultured humanfibroblast cells and Balb/ c mouse liver treatedby IFN-y and TNF-a, respectively, and clonedinto plasmids of PUC19 and PGEM3Zf(+ ).RESULTS The nucleotide sequences ot theamplified DNA were confirmed by endonucleasesdigestion and sequencing.CONCLUSION Recombinant lP-10/ crg--2 geneclones with 306 hp and 314 hp inserts wereestablished for further research on biologicalactivities and ligands of hiP-10/mCrg--2.

Interference of dissociating wave packets in the I_2 molecule driven by femtosecond laser pulses

The interference between two dissociating wave packets of the I2 molecule driven by femtosecond laser pulses is theoreticaly studied by using the time-dependent quantum wave packet method. Both the internuclear distance-and velocity-dependent density functions are calculated and discussed. It is demonstrated that the interference pattern is determined by the phase difference and the delay time between two pump pulses. With two identical pulses with a delay time of 305 fs and a FWHM of 20 fs, more interference fringes can be observed, while with two pump pulses with a delay time of 80 fs and a FWHM of 20 fs, only a few interference fringes can be observed.

Effect of pump-1 laser on Autler Townes splitting in photoelectron spectrum of K_2 molecule

We theoretically investigate the Autler–Townes（AT） splitting in the photoelectron spectrum of four-level ladder K2 molecule driven by a pump 1-pump 2-probe pulse via employing the time-dependent wave packet approach. The effects of the pump-1 laser intensity and wavelength on AT splitting are studied for the first time. The magnitude of AT splitting increases with increasing the pump-1 laser intensity. The triple splitting with asymmetric profile occurs due to the nonresonant excitation. The triple structure is transformed into a double structure（near-resonant region）, and then becomes a peak（far-off resonant region） progressively as the pump-1 laser is detuned from the resonance wavelength, which can be explained in terms of the asymmetric excitation/population of dressed states. The splitting between adjacent peaks and the splitting between the two sideband peaks in the triplet do not change with the pump-1 pulse wavelength. The three peaks shift toward lower energy with the same shift 1/4^＊△1 as the pump-1 wavelength changes in near-resonant region.The asymptotic behaviors of AT splitting with the pump-1 laser intensity are interesting in the threshold points of the near-resonant region and the far-off resonant region.

MOLECULES AND NEW INTERACTIONAL STRUCTURES FOR A(2+1)-DIMENSIONAL GENERALIZED KONOPELCHENKO-DUBROVSKY-KAUP-KUPERSHMIDT EQUATION

Soliton molecules(SMs)of the(2+1)-dimensional generalized KonopelchenkoDubrovsky-Kaup-Kupershmidt(gKDKK)equation are found by utilizing a velocity resonance ansatz to N-soliton solutions,which can transform to asymmetric solitons upon assigning appropriate values to some parameters.Furthermore,a double-peaked lump solution can be constructed with breather degeneration approach.By applying a mixed technique of a resonance ansatz and conjugate complexes of partial parameters to multisoliton solutions,various kinds of interactional structures are constructed;There include the soliton molecule(SM),the breather molecule(BM)and the soliton-breather molecule(SBM).Graphical investigation and theoretical analysis show that the interactions composed of SM,BM and SBM are inelastic.

A Tiny RNA Molecule with a Big Impact on Type 2 Diabetes Mellitus Susceptibility

Biological molecules could be used as risk assessment tools for predicting incident Type 2Diabetes Mellitas（T2DM）,such as microR NAs（mi RNAs）.Numerous studies have shown association between miR NA and susceptibility of T2DM,suggesting that mi RNAs might be common biological factors for T2DM.Interestingly,miR NAs could also serve as novel biomarkers for T2DM epidemiology

Expression of co-stimulatory molecules B7-2 and PD-L1 on peripheral blood mononuclear cells in patients with chronic hepatitis B virus infection

Objective： To explore the roles of the expression of the co-stimulatory molecule, B7-2, and the co-inhibitory molecule, PD-L1, on peripheral blood mononuclear cells in the mechanism of immunotolerance in chronic hepatitis B virus infection. Methods： Thirty HBV infected patients in the immunoreactive phase and 20 patients in the immunotolerant phase were enrolled in the study, while 20 healthy volunteers were used as controls. RT- PCR and real-time PCR methods were used to detect the expression levels of B7-2 and PD-L1 mRNA in peripheral blood mononuclear cells in chronic HBV infected patients. Results： The B7-2 expression in irnrnunoreactive and immunotolerant patients was significantly lower than that in the controls （P all 〈 0.01 ）; B7-2 expression in immunoreactive patients was significantly lower than in immunotolerant patients （P 〈 0.01）. PD-L1 expression in irnmunoreactive patients and immunotolerant patients was significantly higher than that in normal controls （P all 〈 0.01）. The PD-L1/BT-2 ratios in immunoreactive and immunotolerant patients were significantly higher than that of the healthy controls （P all 〈 0.01）; the PD-L1/ B7-2 ratio was significantly higher in the immunoreactive patients than in the immunotolerant patients （P 〈 0.01）. Conclusion： In chronic HBV infection, changes in the expression of co-stimulatory and co-inhibitory molecules imply a protective adjustment against the patient＇ s immune response that may result in increased immunotolerance and persistent HBV infection.

Dependence of photoelectron-momentum distribution of H_2^+ molecule on orientation angle and laser ellipticity

By numerically solving the two-dimensional time-dependent Schr¨odinger equation under the frozen-nuclei approximation, we are able to study the molecular photoelectron-momentum distribution(MPMD) of H^+_2 with different orientation angles driven by elliptically polarized laser pulse with varying ellipticities. Our numerical results show that the MPMD is sensitive to the orientation angle and the laser ellipticity, which can be explained by the attosecond perturbation ionization theory and the exactly solvable photoionization model. When the ellipticity ε = 0, the final MPMD of x-oriented H^+_2 shows a distinct six-lobe pattern that is different from that with ε = 0.5 and ε = 1. The evolutions of electron wave packet(EWP)and MPMD with x-oriented H^+_2 are presented to interpret this distinct pattern.

Adsorption and diffusion of F_2 molecules on pristine graphene

The adsorption and diffusion of F2 molecules on pristine graphene are studied by using first-principles calculations.For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F2 at room temperature, and its reactivity with F2 at higher temperatures. Study of the diffusion of F2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fluorographene.

Delay time dependence of wave packet motion and population transfer of four-level K_2 molecule in pump–pump–probe pulses

The effect of delay time on photoelectron spectra and state populations of a four-level ladder K2 molecule is investigated by a pump1–pump2–probe pulse via the time-dependent wave packet approach. The periodical motion of the wave packet leads to the periodical change of the photoelectron spectra. The Autler–Townes triple splitting appears at zero delay time, double splitting appears at nonzero delay time between pump1 and pump2 pulses, and no splitting appears at nonzero delay time between pump2 and probe pulses. The periodical change of the state populations with the delay time may be due to the coupling effect between the two pulses. It is found that the selectivity of the state populations may be attained by regulating the delay time. The results can provide an important basis for realizing the optical control of molecules experimentally.

Adsorption Regularity and Characteristics of sp^3-Hybridized Gas Molecules on Anatase TiO_2(101) Surface

We report the anatase titanium dioxide （101） surface adsorption of sp3-hybridized gas molecules, including NH3, 1-12 0 and CH4, using first-principles plane-wave ultrasoft pseudopotential based on the density functional theory. The results show that it is much easier for a surface with oxygen vacancies to adsorb gas molecules than it is for a surface without oxygen vacancies. The main factor affecting adsorption stability and energy is the polarizability of molecules, and adsorption is induced by surface oxygen vacancies of the negatively charged center. The analyses of state densities and charge population show that charge transfer occurs at the molecule surface upon adsorption and that the number of transferred charge reduces in the order of N, 0 and C. Moreover, the adsorption method is chemical adsorption, and adsorption stability decreases in the order of NH3, tt2 0 and CH4. Analyses of absorption and reflectance spectra reveal that after absorbed CH4 and H2 O, compared with the surface with oxygen vacancy, the optical properties of materials surface, including its absorption coefficients and reflectivity index, have slight changes, however, absorption coefficient and reflectivity would greatly increase after NH3 adsorption. These findings illustrate that anatase titanium dioxide （101） surface is extremely sensitive to NH3.

Molecular photoelectron momentum and angular distributions of N_(2) molecules by ultrashort attosecond laser pulses

The ultrafast photoionization dynamics of N_(2) molecules by x-ray/XUV laser pulses is investigated.The molecular frame photoelectron momentum distributions(MF-PMDs) and the molecular frame photoelectron angular distributions(MF-PADs) are obtained by numerically solving 2D time-dependent Schrodinger equations within the single-electron approximation(SEA) frame.The results show that the molecular photoionization diffraction appears in 5 nm laser fields.However,when the laser wavelength is 30 nm,the molecular photoionization diffraction disappears and the MF-PMDs show four-lobe pattern.The ultrafast photoionization model can be employed to describe the MF-PMDs and MF-PADs of N_(2) molecules.

Resonant interactions among two-dimensional nonlinear localized waves and lump molecules for the(2+1)-dimensional elliptic Toda equation

The(2+1)-dimensional elliptic Toda equation is a high-dimensional generalization of the Toda lattice and a semidiscrete Kadomtsev–Petviashvili I equation.This paper focuses on investigating the resonant interactions between two breathers,a breather/lump and line solitons as well as lump molecules for the(2+1)-dimensional elliptic Toda equation.Based on the N-soliton solution,we obtain the hybrid solutions consisting of line solitons,breathers and lumps.Through the asymptotic analysis of these hybrid solutions,we derive the phase shifts of the breather,lump and line solitons before and after the interaction between a breather/lump and line solitons.By making the phase shifts infinite,we obtain the resonant solution of two breathers and the resonant solutions of a breather/lump and line solitons.Through the asymptotic analysis of these resonant solutions,we demonstrate that the resonant interactions exhibit the fusion,fission,time-localized breather and rogue lump phenomena.Utilizing the velocity resonance method,we obtain lump–soliton,lump–breather,lump–soliton–breather and lump–breather–breather molecules.The above works have not been reported in the(2+1)-dimensional discrete nonlinear wave equations.

Production and detection of ultracold Cs_2 molecules via four-photon adiabatic passage

We study theoretically how to produce and detect the ultracold ground-state Cs2 molecule from Feshbach state. Nu- merical calculations are performed by solving the quantum Liouville equation based on multilevel Bloch model. The producing efficiency reaches 55% and the detecting efficiency is 31%. The producing and detecting efficiencies are closely related to the Rabi frequencies of laser pulses. The decay of relevant electronic and vibrational states obviously reduces the producing and detecting efficiencies.