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  • AIP Publishing  (10)
  • Asia - CrossAsia  (10)
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  • AIP Publishing  (10)
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  • Asia - CrossAsia  (10)
  • 1
    Online Resource
    Online Resource
    AIP Publishing ; 2008
    In:  Chinese Journal of Chemical Physics Vol. 21, No. 3 ( 2008-06-01), p. 250-254
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 21, No. 3 ( 2008-06-01), p. 250-254
    Abstract: An assumptive theoretical relationship is suggested to describe the property of molecular atomization energy and energy transfer rate in the initiation of explosions. To investigate the relationship between atomization energy and energy transfer rate, the number of doorway modes of explosives is estimated by the theory of Dlott and Fayer in which the rate is proportional to the number of normal mode vibrations. It was evaluated frequencies of normal mode vibrations of eight molecules by means of density functional theory (DFT) at the b3p86/6-31G(d,p) level. It is found that the number of doorway modes shows a linear correlation to the atomization energies of the molecules, which were also calculated by means of the same method. A mechanism of this correlation is discussed. It is also noted that in those explosives with similar molecular structure and molecular weight, the correlation between the atomization energy and the number of doorway modes is higher.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2008
    detail.hit.zdb_id: 2381472-X
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  • 2
    Online Resource
    Online Resource
    AIP Publishing ; 2010
    In:  Chinese Journal of Chemical Physics Vol. 23, No. 3 ( 2010-06-01), p. 269-273
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 23, No. 3 ( 2010-06-01), p. 269-273
    Abstract: An evaporation/condensation flow cell was developed and interfaced with the matrix-assisted laser desorption/ionization (MALDI) time-of-flight mass spectrometer for on-line bioaerosol detection and characterization, which allows matrix addition by condensation onto the laboratory-generated bioaerosol particles. The final coated particle exiting from the condenser is then introduced into the aerodynamic particle sizer spectrometer or home-built aerosol laser time-of-flight mass spectrometer, and its aerodynamic size directly effects on the matrix-to-analyte molar ratio, which is very important for MALDI technique. In order to observe the protonated analyte molecular ion, and then determine the classification of biological aerosols, the matrix-to-analyte molar ratio must be appropriate. Four experimental parameters, including the temperature of the heated reservoir, the initial particle size, its number concentration, and the matrix material, were tested experimentally to analyze their influences on the final particle size. This technique represents an on-line system of detection that has the potential to provide rapid and reliable identification of airborne biological aerosols.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2010
    detail.hit.zdb_id: 2381472-X
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  • 3
    Online Resource
    Online Resource
    AIP Publishing ; 2009
    In:  Chinese Journal of Chemical Physics Vol. 22, No. 6 ( 2009-12-01), p. 649-654
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 22, No. 6 ( 2009-12-01), p. 649-654
    Abstract: Two-color resonant two-photon mass-analyzed threshold ionization (MATI) spectroscopy was used to record the vibrationally resolved cation spectra of the selected rotamers of p-ethoxyphenol. The adiabatic ionization energies of the trans and cis rotamers are determined to be 61565 5 and 61670 5 cm1, which are less than that of p-methoxyphenol by 645 and 643 cm1, respectively. Analysis on the MATI spectra of the selected rotamers of p-ethoxyphenol cation shows that the relative orientation of the ethoxy group has little effect on the in-plane ring vibrations. The low-frequency OC2H5 bending vibrations appear to be active for both forms of the cation.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 2381472-X
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  • 4
    Online Resource
    Online Resource
    AIP Publishing ; 2012
    In:  Chinese Journal of Chemical Physics Vol. 25, No. 2 ( 2012-04-01), p. 235-241
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 25, No. 2 ( 2012-04-01), p. 235-241
    Abstract: A novel method to fabricate composition- and topology-controlled ZnO/TiO2 inverse opals (IO) films using a positive sacrificial ZnO IO template has been developed. This method includes a two-step process, preparation of ZnO IO by a simple electrochemical deposition using a self-assembly polystyrene colloidal crystal template and preparation of ZnO/TiO2 IO by a liquid phase deposition (LPD) process at room temperature. The composition and topology of ZnO/TiO2 IO can be easily controlled by changing the duration of the LPD. After 20 min LPD process, a ZnO/TiO2 composite IO with non-close-packed face-centered cubic air sphere array was obtained. Prolonging the duration to 60 min, a pure TiO2 IO (TIO-LPD60) with obviously thickened walls was formed. The formation mechanism for the compositional and topological variation was discussed. A preliminary study on UV photocatalytic property of the samples for degradation of methylene blue reveals that the composition and topology significantly influenced the photocatalytic activity of the IO film. The ZnO/TiO2 composite IO demonstrates a higher degree of activity than both pure ZnO and pure TiO2 IO, although they have a similar IO wall thickness. Moreover, with increasing IO wall thickness from ∼52 nm to ∼90 nm, TIO-LPD60 exhibits the highest level of photocatalytic performance.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2012
    detail.hit.zdb_id: 2381472-X
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  • 5
    Online Resource
    Online Resource
    AIP Publishing ; 2014
    In:  Chinese Journal of Chemical Physics Vol. 27, No. 5 ( 2014-10-27), p. 535-540
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 27, No. 5 ( 2014-10-27), p. 535-540
    Abstract: Phytic acid (PA) conversion coating on AZ31 magnesium alloy is prepared by a deposition method. pH influences on the formation process, microstructure and properties of the conversion coating are investigated. Electrochemical tests including polarization curve and electrochemical impedance spectroscopy are used to examine the corrosion resistance, and scanning electron microscopy is used to observe the microstructure. The chemical nature of conversion coating is investigated by energy dispersive spectroscopy. And thermodynamic method is used to analyze the optimum pH. The results show that PA conversion coating can improve the corrosion resistance of AZ31 Mg alloy. The maximum efficiency achieves 89.19% when the AZ31 Mg alloy is treated by PA solution with pH=5. It makes the corrosion potential of sample shift positively about 156 mV and corrosion current density is nearly an order of magnitude less than that of the untreated sample. The thermodynamic analysis shows that the corrosion resistance of PA coatings is affected by not only the concentration of PA ion and Mg2+ but also the release rate of hydrogen.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
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  • 6
    Online Resource
    Online Resource
    AIP Publishing ; 2017
    In:  Chinese Journal of Chemical Physics Vol. 30, No. 5 ( 2017-10-27), p. 499-505
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 30, No. 5 ( 2017-10-27), p. 499-505
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2017
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
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  • 7
    Online Resource
    Online Resource
    AIP Publishing ; 2019
    In:  Chinese Journal of Chemical Physics Vol. 32, No. 5 ( 2019-10-01), p. 531-535
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 32, No. 5 ( 2019-10-01), p. 531-535
    Abstract: The [1+1] two-photon dissociation dynamics of mass-selected 79Br2+ has been studied in a cold ion beam using a cryogenic cylindrical ion trap velocity map imaging spectrometer. The quartet 14Σu,3/2− state of 79Br2+ is employed as an intermediate state to initiate resonance enhanced two-photon excitation to high-lying dissociative states in the 4.0–5.0 eV energy region above the ground rovibronic state. Total kinetic energy release (TKER) and the two-dimensional recoiling velocity distributions of fragmented 79Br+ ions are measured using the technique of DC-slice velocity map imaging. Branching ratios for individual state-resolved product channels are determined from the TKER spectra. The measured photofragment angular distributions indicate that the dissociation of 79Br2+ occurs in dissociative Ω=3/2 state via ΔΩ=0 parallel transition from the 14Σu,3/2− intermediate state. Due to the considerable spin-orbit coupling effects in the excited states of 79Br2+, higher-lying dissociative quartet states are likely responsible for the observed photodissociation processes.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2019
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
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  • 8
    Online Resource
    Online Resource
    AIP Publishing ; 2006
    In:  Chinese Journal of Chemical Physics Vol. 19, No. 3 ( 2006-06-01), p. 207-210
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 19, No. 3 ( 2006-06-01), p. 207-210
    Abstract: A method of aerosol introduction for matrix-assisted laser desorption/ionization (MALDI) is described. The aerosol particles containing matrix and analyte enter directly into the aerosol time-of-flight mass spectrometer (ATOFMS) at atmospheric pressure. The scattered light signals from the aerosol particles are collected by a photomultiplier tube (PMT) and are passed on to an external electronic timing circuit, which determines particle size and is used to trigger a 266 nm pulsed Nd:YAG laser. The aerosol MALDI mass spectra and aerodynamic diameter of single particles can be obtained in real-time. Compared with other methods of liquid sample introduction, this method realizes detection of single particles and, more importantly, the sample consumption is lower. The effects of matrix-to-analyte ratio and laser pulse energy on analyte ion yield are examined. The optimal matrix-to-analyte ratio and laser energy are 50-110:1 and 200-400 J respectively.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2006
    detail.hit.zdb_id: 2381472-X
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  • 9
    Online Resource
    Online Resource
    AIP Publishing ; 2008
    In:  Chinese Journal of Chemical Physics Vol. 21, No. 3 ( 2008-06-01), p. 233-238
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 21, No. 3 ( 2008-06-01), p. 233-238
    Abstract: Er3+ doped SrTiO3 ultrafine powders were prepared by solid state reaction in a molten NaCl flux. The structural properties were characterized by X-ray diffraction, field emission scanning electron microscopy, and Fourier transform infrared spectroscopy. The Stokes emission spectra of Er3+ in SrTiO3: Er3+ ranging from green to near infrared region were investigated under 514.5 nm laser excitation. The green and red upconverted luminescence spectra of Er3+ were measured under excitation into the 4I9/2 level by 785 nm laser. The upconversion mechanisms were studied in detail through laser power dependence and Er3+ ion concentration dependence of upconverted emissions, and results show that excited state absorption and energy transfer process are the possible mechanisms for the upconversion. The upconversion properties indicate that SrTiO3:Er3+ may be used in upconversion phosphors.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2008
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
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  • 10
    Online Resource
    Online Resource
    AIP Publishing ; 2009
    In:  Chinese Journal of Chemical Physics Vol. 22, No. 5 ( 2009-10-01), p. 473-480
    In: Chinese Journal of Chemical Physics, AIP Publishing, Vol. 22, No. 5 ( 2009-10-01), p. 473-480
    Abstract: Three-dimensional quantitative structure activity relationship (3D-QSAR) and docking studies of a series of arylthioindole derivatives as tubulin inhibitors against human breast cancer cell line MCF-7 have been carried out. An optimal 3D-QSAR model from the comparative molecular field analysis (CoMFA) for training set with significant statistical quality (R2 = 0.898) and predictive ability (q2 = 0.654) was established. The same model was further applied to predict pIC50 values of the compounds in test set, and the resulting predictive correlation coefficient R2(pred) reaches 0.816, further showing that this CoMFA model has high predictive ability. Moreover, the appropriate binding orientations and conformations of these compounds interacting with tubulin are located by docking study, and it is very interesting to find the consistency between the CoMFA field distribution and the 3D topology structure of active site of tubulin. Based on CoMFA along with docking results, some important factors improving the activities of these compounds were discussed in detail and were summarized as follows: the substituents R3R5 (on the phenyl ring) with higher electronegativity, the substituent R6 with higher electropositivity and bigger bulk, the substituent R7 with smaller bulk, and so on. In addition, five new compounds with higher activities have been designed. Such results can offer useful theoretical references for experimental works.
    Type of Medium: Online Resource
    ISSN: 1674-0068 , 2327-2244
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 2381472-X
    SSG: 6,25
    Location Call Number Limitation Availability
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