Dalian Institute of Chemical Physics/Chinese Academy of Sciences and Elsevier Signed a Publishing Agreement of the Journal of Natural Gas Chemistry

Dalian Institute of Chemical Physics （DICP） /Chinese Academy of Sciences （CAS） and Elsevier have concluded a publishing agreement for the Journa/of Natural Gas Chemistry （JNGC） on June 07, 2005. Beginning from 2006, Elsevier will publish JNGC on ScienceDirect, the online full text and bibliographic information resource, and take care of JNGC＇s international institutional print subscriptions. JNGC will also be covered in Elsevier＇s EI Compendex.

Dalian Institute of Chemical Physics/Chinese Academy of Sciences and Elsevier Signed a Publishing Agreement of the Journal of Natural Gas Chemistry

Dalian Institute of Chemical Physics (DICP) /Chinese Academy of Sciences (CAS) and Elsevier have concluded a publishing agreement for the Journal of Natural Gas Chemistry (JNGC) on June 07, 2005. Beginning from 2006, Elsevier will publish JNGC on ScienceDirect, the online full text and bibliographic information resource, and take care of JNGC’s international institutional print subscriptions. JNGC will also be covered in Elsevier’s EI Compendex.

Dalian Institute of Chemical Physics/Chinese Academy of Sciences and Elsevier Signed a Publishing Agreement of the Journal of Natural Gas Chemistry

Dalian Institute of Chemical Physics （DICP）/Chinese Academy of Sciences （CAS） and Elsevier have concluded a publishing agreement for the Journal of Natural Gas Chemistry （JNGC） on June 07, 2005. Beginning from 2006, Elsevier will publish JNGC on ScienceDirect, the online full text and bibliographic information resource, and take care of JNGC＇s international institutional print subscriptions. JNGC will also be covered in Elsevier＇s EI Compendex.

Classification and Distribution of Common Aroma Components in Tobacco Leaf Based on Their Physical and Chemical Properties

[Objective] This study was aimed to find a new method for the classification of common aroma components in tobacco leaves. [Method] Sixty-four common aroma components in tobacco leaves were classified by cluster analysis based on their relative molecular weight. The contents and distribution of aroma components in another 71 C3F and 64 B2F tobacco leaf samples were analyzed by using the new method. [Result] The 64 common aroma components were divided into three categories trough the cluster analysis based on their molecular weight. CategoryⅠ consisted of 12 aroma components which had high molecular weight（281.308±21.536on average） and high boiling point（371.311±29.904 ℃ on average）. Category Ⅱ included 27 components which had low molecular weight（103.722 ± 13.115 on average） and low boiling point（176.132±42.342 ℃ on average）. Category Ⅲ included 25components which had middle molecular weight（175.393 ± 24.906 on average） and middle boiling point（250.562±45.431 ℃ on average）. The content of high-molecularweight aroma components in middle leaves（547.344±224.391 μg/g） was much higher than that in upper leaves（477.549±182.066 μg/g）. The content of low-molecularweight aroma component in middle leaves（17.468±3.459 μg/g） was also significantly higher than that in upper leaves（15.936±3.456 μg/g）. The content of middle-molecular-weight aroma component in middle leaves（44.931 ±8.953 μg/g） was extremely significantly higher than that in upper leaves（37.997±6.042 μg/g）. [Conclusion] This study proposed a new way to classify the aroma components in flue-cured tobacco leaves using the relative molecular weight as the index, which will provide theoretical reference for developing special tobacco leaves.

Applications of Atomic and Molecular Theory to Calculations in Space Science and Engineering

A systematic elaboration is given on atomic and molecular theory problems encountered in dealing with space science and engineering. Three sections are presented in the paper on calculations for gas thermodynamic and transfer properties, characteristics of the optical radiation from the reentry' bodies, and the interaction between surfaces of man-made satellites and incident particles. Researches on them are much related to the fundamental problems regarding the atomic and molecular theory.

QSPR between Physical-Chemical Properties and Molecule Parameters of Alkanes

A set of molecule parameters, namely, N, N′, p, q, n, were used to express the structures of alkanes. A correlative model was established between certain physical-chemical properties and molecular parameters of alkanes by regression method. Eight physical-chemical properties, such as evaporation heat （△vHm^20）, density（D^20 ）, capacity （C^20）, surface tension （δ^20）, boiling point （Tb）, critical temperature（Tc）, critical pressure（Pc） and critical volume（Vc）, of fifty-six C3-C16 alkanes were calculated directly from the model in this paper. The calculated values are in good accordance with the literature ones reported for alkanes, and the correlation coefficients （R） equal or exceed 0.99 . The research results indicate that the principle of the method is simple and clear, the method is practical, the correlativity is excellent, and the predicted data are credible.

The Thermal Decomposition Mechanism and the Quantum Chemical Calculation of[Mg（H2O）6]（NTO）2·2H2O

[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．

Investigation of Chemical Bond Properties and Mssbauer Spectroscopy in YBa_2Cu_3O_7

Chemical bond properties of YBa 2Cu 3O 7 were studied by using the average ba nd-gap model. The calculated results show that the covalency of Cu(1)-O bond i s 0.406, and one of Cu(2)-O is 0.276. Mssbauer isomer shifts of 57Fe in Y-123 were calculated by the chemical surrounding factor h v defined b y covalency and electronic polarizability. The charge-state and site of Fe were determined. The relation between the coupling constant of electron-phonon inte raction and covalency is employed to explain that the Cu(2)-O plane is more im portant than the Cu(1)-O chain on the superconductivity in the Y-123 compound s.

Collapse and Revival of an Atomic Beam Interacting with a Coherent State Light Field

We report on the phenomena of the periodic spontaneous collapse and revival in the dynamics of an atomic beam interacting with a single-mode and coherent-state light field. Conventional collapse and revival by Eberly et al. [Phys. Rev. Lett. 44（1980）1323 ] are presented in the case of the evolution with time of the population inversion. Here, we study the evolution with coupling strength of population inversion. We define the collapse and revival coupling strengths as characteristic parameters to describe the above collapse and revival. Furthermore, we present the analytic formulas for the population inversion, the collapse and revival coupling strengths.

Spatial Splitting and Intensity Suppression of Four-Wave Mixing in V-Type Three-Level Atomic System

We illustrate our experimental observation of coexisting the controllable spatial splitting and intensity suppression of four-wave mixing （FWM） beam in a V-type three-level atomic system. The peak number and separation distance of the FWM beam are controlled by the intensities and frequencies of the laser beams, as well as atomic density.

Ionization and Charge Transfer of Atomic Hydrogen by Highly Charged Ions

Cross sections for charge transfer and ionization of atomic hydrogen by highly charged ions A^q＋ （q =6 9） are evaluated using a simple and classical method based on the previous works by Bohr and Lindhard [K. Dan. Vidensk. Selsk. Mat. Fys. Medd 28 （1954） No 7], Brandt [Nucl. Instrum. Methods Phys. Res. 214 （1983） 93] and Ben-Itzhak et al. [J. Phys. B： At. Mol. Opt. Phys. 26 （1993） 1711]. It is proved that the present calculations are feasible to some extent in comparison with available experimental data and quantum calculations.

Rotational and Vibrational State Distributions of CsH and Relative Reactivity in Reactions of Cs（6^2D,7^2D） with H2

By using a pump-probe technique, the nascent rotational and vibrational state distributions of CsH are obtained in the Cs（6^2 D,7^2 D） plus H2 reaction. The nascent CsH molecules are found to populate the lowest two vibrational （v″ = 0 and 1） levels of the ground electronic state. By comparing the spectral intensities of the CsH action spectra with those of pertinent Cs atomic fluorescence excitation spectra, the relative reactivity with 1-12 is in an order of6^2D3/2 〉 6^2D5/2 〉 7^2D3/2 〉 7^2D5/2. The rotational temperatures are found to be slightly below the cell temperature. The relative fractions （〈fV〉, 〈fR〉, 〈fT〉） of average energy disposal are derived as （0.2,0.12,0.68）, （0.2,0.12,0.68）, （0.07,0.04,0.89） and （0.07,0.04,0.89） for the 6^2D3/2, 6^2D5/2, 7^2D3/2 and 7^2D5/2, respectively. The major available energy is released as translation. These results support that the reaction mechanism of Cs（6^2 D,7^2 D） plus 112 is primarily a eollinear abstraction and not an insertion.

Fabrication and characterization of Fe_3O_4@SiO_2@TiO_2@Ho nanostructures as a novel and highly efficient photocatalyst for degradation of organic pollution

In this work we synthesize a novel and highly efficient photocatalyst for degradation of methyl orange and rhodamine B. In addition, a new method for synthesis of FeO@SiO@TiO@Ho magnetic core-shell nanoparticles with spherical morphology is proposed. The crystal structures, morphology and chemical properties of the as-synthesized nanoparticles were characterized using Fourier transform infrared spectroscopy（FT-IR）, scanning electron microscopy（SEM）, transmission electron microscopy（TEM）, energy dispersive X-ray（EDS）, X-ray diffraction（XRD）, UV–vis diffuse reflectance spectroscopy（DRS） and vibrating sample magnetometer（VSM） techniques. The photocatalytic activity of FeO@SiO@TiO@Ho was investigated by degradation of methyl orange（MO） as cationic dye and rhodamine B（Rh B） as anionic dye in aqueous solution under UV/vis irradiation. The results indicate that about 92.1% of Rh B and78.4% of MO were degraded after 120 and 150 min, respectively. These degradation results show that FeO@SiO@TiO@Ho nanoparticles are better photocatalyst than Fe3O4@Si O2@TiO 2@Ho for degradation of MO and Rh B. As well as, the catalyst shows high recovery and stability even after several separation cycles.

Change in Continuous Detonation Wave Propagation Mode from Rotating Detonation to Standing Detonation

We perform a three-dimensional numerical simulation based on a one-step chemical reaction model to investigate changes in the mode of H2-Air detonation wave propagation from rotating detonation wave （RDW） mode to standing detonation wave mode. The physical characteristics of an RDW with injection velocity of 500 m/s are analyzed to investigate the physical mechanisms involved. We find that with increasing injection velocity, the detonation wave gradually changes from perpendicular to the head wall to parallel to the head wall. When the injection velocity exceeds the Chapman-Jouguet velocity VCJ （about 1984 m/s）, the detonation wave changes orientation to become perpendicular to the fuel injection direction, and the rotating mode changes accordingly to a standing mode. Finally, the plane detonation characteristic triple-wave structures can be found from the standing mode.

Dressed Four-Wave Mixing Spectroscopy Modified by Polarization Interference and Atom-Wall Collision in Micrometric Thin Cells

Dressed four-wave mixing （DFWM） spectroscopy is investigated theoretically in some micrometric thin cells. It is found that DFWM spectra can be modified by polarization interference of atoms and transient effects induced by atom-wall collision. This modification can lead to width-narrowing of DFWM lines and facilitates to implement experiment of high resolution DFWM spectroscopy in a confined atomic system.

Analysis of Nanometer Structure for Chromium Atoms in Gauss Standing Laser Wave

The equation of motion of two-level chromium atoms in Gauss standing laser wave is discussed and the distribution of chromium atoms is given under different transverse velocity conditions. The results show that the focusing position of atoms will be affected by the transverse velocity of atoms. Based on the four-order Runge- Kutta method, the locus of chromium atoms in Gauss standing laser wave is simulated. The three-dimensional characteristics of nanometer structures are stimulated under perfect and emanative conditions.

Destructive and Constructive Interference of High-Order Harmonic Generation in Mixture of He and Ne Gases

Using the single-atom induced dipole moment under strong field approximation as a source, we suggest a model to simulate the macroscopic high-order harmonic generation （HHG） from the mixed gases （He and Ne） interacting with intense infrared laser by solving the three-dimensional Maxwell＇s equation of the harmonic field. Regular destructive interference （DI） and constructive interference （CI） are observed in the macroscopic HHG spectra when the gas jet is put at a good phase-matching position. A semiclassical model of short and long electron trajectories is applied to interpret the DI and CI of HHG qualitatively.

Coulomb Explosion and Energy Loss of Energetic C20 Clusters in Dense Plasmas

The molecular dynamics （MD） method is used to simulate the interactions of energetic C20 clusters with the dense plasma targets within the framework of the linear Vlasov-Poisson theory. The influences of various clusters （H2, N2, C20 and C60 respectively） on stopping power are discussed. The simulation results show that the vicinage effects in the Coulomb explosion dynamics and the stopping power are strongly affected by the variations in the cluster speed and the plasma parameters. Coulomb explosions are found to proceed faster for higher speeds, lower plasma densities and higher electron temperatures. In addition, the cluster stopping power is strongly enhanced in the early stages of Coulomb explosions due to the vicinage effect, but this enhancement eventually diminishes, after the cluster constituent ions are sufficiently separated. For the large and heavy clusters, the stopping power ratio reaches much higher values in the early stage of Coulomb explosion owing to the constructive interferences in the vicinage effect.

Simulation of Chromium Atom Deposition Pattern in a Gaussain Laser Standing Wave with Different Laser Power

One-dimensional deposition of a neutral chromium atomic beam focused by a near-resonant Gaussian standing- laser field is discussed by using a fourth-order Runge-Kutta type algorithm. The deposition pattern of neutral chromium atoms in a laser standing wave with different laser power is discussed and the simulation result shows that the full width at half maximum （FWHM） of a nanometer stripe is 115nm and the contrast is 2.5：1 with laser power 3.93mW; the FWHM is 0.8nm and the contrast is 27：1 with laser power 16mW, the optimal laser power; but with laser power increasing to 50mW, the nanometer structure forms multi-crests and the quality worsens quickly with increasing laser power.

Photoinduced Reorientation Process and Nonlinear Optical Properties of Ag Nanoparticle Doped Azo Polymer Films

Azobenzene polymer films doped with and without Ag nanoparticles are prepared. The photoinduced reorientation process is investigated by using an Nd：YVO4 pump beam at 532 nm and a low semiconductor laser beam at 650 nm. The reorientation rate of azo polymer films is enhanced in the presence of Ag nanoparticles, and the rate of the azo polymer film with Ag concentration of 2.2 μg/ml is larger than that of the azo polymer films with Ag concentrations of 1.1 μg/ml and 4.4 μg/ml. The third-order nonlinear optical properties of the Ag/azo composite film are obtained by the Z-scan technique at a wavelength of 532 nm, and the measured nonlinear refractive index is 9.258×10-9 esu. It is shown that the main mechanisms involved in the large nonlinear optical responses come from the local field enhancement of Ag nanoparticles and the nonlinear effect of the azo polymer matrix.