红学重镇,论《红》宝岛——“甲戌年(1994)红学会议”在台湾中坜举行

“甲戌年(1994)红学会议”,于6月10日至12日在位于台湾中坜市的中央大学文学院举行。在团长、中国红楼梦学会会长冯其庸教授率领下的十二位大陆红学家参加了本次大会,并在研讨会上分别发表了自己的论文,受到与会的海峡两岸红学爱好者和研究者的热烈欢迎和好评。

Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid

Urea L-malic acid, a new second order nonlinear optical crystal, was studied using density functional theory （DFT）. PBEPBE/6-31＋G（d,p） method, the optimal method for comparing the results from the several DFT methods, was chosen to study the molecular structure. Infrared and ultraviolet-visible spectra were obtained and compared with experiments. The ultraviolet-visible spectrum was also analyzed by the molecular orbital population. The geometries, and the infrared and ultraviolet-visible spectra in water were studied using DFT methods in combination with the polarized continuum model to predict the perturbations by the solvent effect.

Cyclic M（S02） （M=Zn, Cd） and its Anions： Matrix Infrared Spectra and DFT Calculations

Reaction of laser ablated zinc and cadmium atoms with SO2 molecules was studied by low temperature matrix isolation infrared spectroscopy. Cyclic M（SO2） and anion M（SO2）-（M=Zn, Cd） were produced in excess argon and neon, which were identified by 34SO2 and S18O2 isotopic substitutions. The observed infrared spectra and molecular structures were confirmed by density functional theoretical calculations. Natural charge distributions indicated significant electron transfer from s orbitals of zinc or cadmium metal atom to S02 ligand and cyclic M（SO2） complexes favored ＂ion pair＂ M＋（SO2）-formation, which were trapped in low temperature matrices. In addition Zn-O or Cd-O bond in M（SO2） exhibited strong polarized covalent character. Reaction of Hg atom with SO2 was also investigated, but no reaction product was observed, due to the relativistic effect that resulted in the contraction of 6s valence shell and high ionization potential of Hg atom.

Hydrophobic flocculation flotation of rutile fines in presence of styryl phosphonic acid

The hydrophobic flocculation flotation of rutile fines in the presence of styryl phosphonic acid（SPA） was investigated by flotation tests, zeta-potential measurement, optical microscope observation, laser-based particle size analysis, adsorption measurements and DLVO theory. The flotation tests indicated that rutile fines could be flocculated by SPA, and pH, shear force（stirring speed） and stirring time played significant roles in flocculation. The isoelectric point（IEP） and zeta-potential in whole range all moved to negative values as SPA was added according to the results from zeta-potential measurement. It was demonstrated that the primary reason for above was chemical adsorption. The laser-based particle size results showed the particle size at a stirring speed of 1800 r/min and 1000 mg/L SPA was the largest in all experiments. Furthermore, using the optical microscope observation and flotation tests, it was important for flotation of rutile fines to produce the flocculant. In the light of above-mentioned facts, floc flotation of rutile fines could be induced in the form of chemical adsorption by SPA to increase particle size. The data calculated from DLVO theory also indicated that chemical adsorption was the main reason for the formation of flocculant.

Infrared Photodisssociation Spectroscopy of Boron Carbonyl Cation Complexes

The boron carbonyl cation complexes B（CO）3＋, B（CO）4＋ and B2（CO）4＋ are studied by infrared photodissociation spectroscopy and theoretical calculations. The B（CO）4＋ ions are characterized to be very weakly bound complexes involving a B（CO）3＋ core ion, which is predicted to have a planar D3h structure with the central boron retaining the most favorable 8-electron configuration. The B2（C0）4＋ cation is determined to have a planar D2h structure involving a B-B one and half bond. The analysis of the B-CO interactions with the EDA- NOCV method indicates that the OC→B cr donation is stronger than the B-＋CO π back donation in both ions.

Geometry model construction in infrared image theory simulation of buildings

Geometric model construction is the basis of infrared image theory simulation. Taking the construction of the geometric model of one building in Harbin as an example, this paper analyzes the theoretical groundings of simplification and principles of geometric model construction of buildings. It then discusses some particular treatment methods in calculating the radiation transfer coefficient in geometric model construction using the Monte Carlo Method.

Theory and application of infrared surveying gas gushing technology in coal-rock roadway

Geological structure and gas expansion when gas pressure was released can affect the distribution of infrared radiation energy or temperature at coal rock surface. From this, the foundation of roadway infrared surveying technical was formed. According to the thermodynamic principle of ideal gas and the law of energy conservation, the relation was established between gas gushing amount from coal rock and air temperature to fall in roadway. At the same time, this paper has analyzed coal rock density change that geological structure aroused and the change exerted influences on infrared radiation power at surface, as well as, has analyzed the infrared radiation feature of gas gushing at geological structure district. Application results show that infrared survey technology can be used to analyze and forecast the change of coal rock gas gushing effectively, and to guide the enforcement of the roadway gas project of prevention and handling economically.

Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1＇-Binaphthyl-2,2＇-diamine

The IR absorption, visible excited normal Raman, and UV-excited near-resonant Raman （UVRR） spectra of 1,1＇-binaphthyl-2,2＇-diamine （BINAM） were measured and analyzed. Density functional theory calculations were carried out to investigate its vibrational frequencies, infrared absorption, normal Raman, and near-resonance Raman intensities. The observed Raman and IR bands of BINAM were assigned with respect to the local vibrations of substituted 2-naphthylamine. Several Raman bands of BINAM were found selectively enhanced in the UVRR in comparison with the normal Raman spectrum. Possible excited state geometry distortion was discussed based on the resonance Raman intensity analysis.

Visible light-enhanced photothermal CO2 hydrogenation over Pt/Al2O3 catalyst

Light illumination has been widely used to promote activity and selectivity of traditional thermal catalysts. Nevertheless, the role of light irradiation during catalytic reactions is not well understood. In this work, Pt/Al2 O3 prepared by wet impregnation was used for photothermal CO2 hydrogenation, and it showed a photothermal effect. Hence, operando diffuse reflectance infrared Fourier-transform spectroscopy and density functional theory calculations were conducted on Pt/Al2 O3 to gain insights into the reaction mechanism. The results indicated that CO desorption from Pt sites including step sites(Ptstep) or/and terrace site(Ptterrace) is an important step during CO2 hydrogenation to free the active Pt sites. Notably, visible light illumination and temperature affected the CO desorption in different ways. The calculated adsorption energy of CO on Ptstep and Ptterrace sites was-1.24 and-1.43 e V, respectively. Hence, CO is more strongly bound to the Ptstep sites. During heating in the dark, CO preferentially desorbs from the Ptterrace site. However, the additional light irradiation facilitates transfer of CO from the Ptstep to Ptterrace sites and its subsequent desorption from the Ptterrace sites, thus promoting the CO2 hydrogenation.

Chinese Water Resource Management and Application of the Harmony Theory

Chinese water resource management （CWRM） has passed through four stages： infancy, initial development, rapid development, and formation. In the last of these stages some problems persist and will affect management performance. CWRM was a decentralised, imperfectly codified and weakly implemented system that lacked a sound market policy, rational water prices, water conservation awareness, technical support and a performance appraisal system. The government of China proposed two new strategies in 2009： the Three Red Lines and the Interconnected River System Network （IRSN）. This paper analyses these two strategies and reflects on new CWRM concepts. Both strategies strive for the sustainable utilisation of water resources and human-water harmony. The concepts, quantification method and application of harmony theory to water resources management is discussed. Applications of harmony theory to water resources management include （i） harmony between humans and nature; （ii） a harmony strategy for water resources management; （iii） a rational allocation model for water resources among different areas and departments based on harmony theory; （iv） harmony-based water allocation issues associated with transboundary rivers; （v） harmony-based interbasin water transfer problems; and （vi） harmony-based control of pollution discharge. We conclude by discussing how harmony theory and its applications provide an appropriate pathway for water resource management in China.

Photophysical properties of heteroaromatic ring-fused(di)benzosiloles

Benzosiloles fused to heterocycles such as thiophene, benzothiophene, and benzofuran, and indole- and benzosilole-fused dibenzosiloles were prepared by palladium-catalyzed intramolecular coupling of the corresponding 2-（arylsilyl）aryl triflates in good to high yields. Molecular and crystal structures of 5,7-dihydro-5,5,7,7-tetrakis（1-methylethyl）bis[1]benzosilolo-[2,3-b：3＇, 2＇-d]thiophene, 6-methyl-12,12-diisopropyl-12H-indololo[3,2-b][1]silafluorene, and 5,5,11,11-tetraisopropyl-5,11H-benzosilolo[3,2-c]silafluorene were determined by X-ray diffraction analysis. The UV absorption spectra of the （di）benzosilole derivafives in cyclohexane red-shifted when compared to 1,1-diisopropyldibenzosilole, indicating that replacing a benzene ring of dibenzosilole by the heterocycles as well as fusion of indole and benzosilole moieties onto dibenzosilole narrowed the HOMO- LUMO gaps of the n-conjugation system. The thiophene-fused benzosiloles were faintly fluorescent in solution and in the solid state, whereas the dibenzosiloles exhibited luminescence with moderate and high quantum yields in cyclohexane and in microcrystals, respectively. In other words, aggregation-induced emission was observed for the dibenzosiloles. Notably, 5,5,11,1 1- tetraisopropyl-5,11H-benzosilolo[3,2-c]silafluorene in microcrystals exhibited violet fluorescence （λmax = 396 nm） with a quantum yield of 0.70. Density functional theory （DFT） calculations of the prepared （di）benzosiloles were also performed.

Controllable CO adsorption determines ethylene and methane productions from CO_(2) electroreduction

Among all CO2 electroreduction products,methane(CH4)and ethylene(C_(2)H_(4))are two typical and valuable hydrocarbon products which are formed in two different pathways:hydrogenation and dimerization reactions of the same CO intermediate.Theoretical studies show that the adsorption configurations of CO intermediate determine the reaction pathways towards CH4/C_(2)H_(4).However,it is challenging to experimentally control the CO adsorption configurations at the catalyst surface,and thus the hydrocarbon selectivity is still limited.Herein,we seek to synthesize two well-defined copper nanocatalysts with controllable surface structures.The two model catalysts exhibit a high hydrocarbon selectivity toward either CH4(83%)or C_(2)H_(4)(93%)under identical reduction conditions.Scanning transmission electron microscopy and X-ray absorption spectroscopy characterizations reveal the low-coordination Cu^(0)sites and local Cu^(0)/Cu^(+)sites of the two catalysts,respectively.CO-temperature programed desorption,in-situ attenuated total reflection Fourier transform infrared spectroscopy and density functional theory studies unveil that the bridge-adsorbed CO(CO_(B))on the low-coordination Cu^(0)sites is apt to be hydrogenated to CH4,whereas the bridge-adsorbed CO plus linear-adsorbed CO(CO_(B)+CO_(L))on the local Cu^(0)/Cu^(+)sites are apt to be coupled to C_(2)H_(4).Our findings pave a new way to design catalysts with controllable CO adsorption configurations for high hydrocarbon product selectivity.