Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (³MC) and T₁ states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between ³MC and ground states (S₀) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3.     

气液螺旋环状流压降特性研究

考虑旋流衰减的影响，对气液螺旋环状流的压降特性进行研究并推导出了螺旋环状流压降预测模型。定义压降旋-直比系数为气液两相螺旋环状流和气液两相直流的压降之比，以此来表征旋流衰减对压降的影响。基于量纲分析的方法对压降旋-直比系数进行分析，推导出其表达式，压降旋-直比系数依赖于Lockhart-Martinelli 参数和气相Froude数变化。最终，得出了气液两相螺旋环状流的压降预测模型。在50 mm内径的水平管内对螺旋环状流的压降特性进行了实验研究，其中气相表观流速变化范围为10~16 m/s，体积含液率（LVF）变化范围为0.6%~4.8%。通过与实验数据进行对比，压降预测模型的相对误差在±15%以内，为工程应用提供了参考。     

基于衰变链计算的裂变产物缓发γ能谱分析

在军控核查技术中，缓发γ能谱是核材料的“指纹”。为计算和分析铀裂变产物的缓发γ能谱，本文将各种类型的衰变链简化为基态线性链和激发态线性链，推导了零时前后各级核素数目的变化公式，建构了计算缓发γ射线能谱的C语言程序代码，并通过实验对理论推导进行了验证。通过分析几种核素的缓发γ射线计数发现，计算结果与实验数据吻合较好。     

Visible transmission spectroscopy for the assessment of egg freshness

The objective of this research was to investigate the feasibility of visible transmission spectroscopy for the non‐destructive assessment of the freshness of an individual egg. A total of 600 intact white‐shelled eggs of the same flock (Lohmann, 40 weeks of age) were measured. To obtain a considerable variation in freshness, groups consisting of 60 eggs were stored (18 °C, 55% RH) for 0, 2, 4, 6, 8, 10, 12, 14, 16 and 18 days. The non‐destructive spectral measurements were compared with the two most widely used destructive freshness parameters, namely Haugh units and albumen pH. A partial least squares (PLS1) model was built in order to predict Haugh units and pH of the albumen based on the transmission spectra. The correlation coefficients between the predicted value and the measured value were 0.842 and 0.867 for Haugh unit and pH of the albumen, respectively. These results show that the light transmission spectrum of an egg provides quantitative information about egg freshness. Relevant information concerning egg freshness is restricted to the interval between 570 and 750 nm. Furthermore, the models obtained for both destructive parameters were strikingly similar, indicating that Haugh unit and pH have the same physico‐chemical background. Copyright © 2006 Society of Chemical Industry     

Quality of Crude Fish Oil Extracted from Herring Byproducts of Varying States of Freshness

ABSTRACT: Herring byproducts were stored at 2 and 15 °C for up to 72 h. Over time, significant increases of total volatile bases (TVB), histamine, putrescine, cadaverine, and tyramine were detected. However, only tyramine and TVB levels were temperature-dependent. The level of total polyunsaturated fatty acids (PUFAs) was constant. Longer byproducts storage gave rise to an oil with higher levels of free fatty acids, eicosapentaenoic acid (EPA), docosahexaenoic acid (DHA), and total PUFAs, while fluorescent compounds were lower. A higher storage temperature led to oil higher in α-tocopherol and EPA levels and lower in anisidine value. Surprisingly, the oil with the highest content of PUFAs was not produced from the freshest byproducts, and oil with low oxidation products can be extracted from stored byproducts.     

Immobilization and activation of vanadium(III) and titanium(III) single‐site catalysts for ethylene polymerization using MgCl2‐based supports

Significant increases in the activity of vanadium(III) amidinate catalysts for ethylene polymerization have been obtained by immobilization on a MgCl₂‐based support prepared by reaction of AlEt₃ with a MgCl₂/ethanol adduct. Catalyst immobilization and activation on this type of support prevents the rapid decay in activity observed under homogeneous polymerization conditions with unsupported catalysts. Stable polymerization activity is also observed with analogous titanium(III) complexes. Polyethylene with narrow molecular weight distribution and spherical particle morphology is obtained without reactor fouling. Copyright © 2005 Society of Chemical Industry     

Criteria and methodology for the evaluation of conservation interventions on treated porous stone susceptible to salt decay

Susceptibility of stone to salt decay is directly related to its microstructural and mechanical characteristics. In the present work, a porous stone from a quarry in Cyprus was examined. Samples of this stone were consolidated and protected with certain conservation materials. The modification of microstructural characteristics of the stone was evaluated by mercury intrusion porosimetry, while its mechanical characteristics were measured by compressive and bending strength tests. From these data, the susceptibility of Cyprus stone to salt (NaCl) decay was estimated. The values of crystallization pressure of NaCl were calculated and compared to the experimentally measured compressive and tensile strength of the stone, in order to examine the probability of stone disruption due to salt crystallization. The development of the phenomenon after coarse pores’ filling with crystals, i.e. crystallization of salts in capillaries or mechanical failure of the stone, was determined by thermodynamic analysis. Additionally, artificial weathering tests of marine salt spray were performed for the evaluation of stone’s durability after the conservation. The treated stone proved to be resistant to salt decay, as it presented ameliorated microstructural and mechanical characteristics, concerning decay due to soluble salt crystallization. The most possible thermodynamic scenario was small pores repletion with crystals, avoiding mechanical failure of the stone.     

Studies of photoconductivity in β-Apo-8′ carotenal

The photoconductive properties of a carotenoid polyene,β-Apo-8′ carotenal in polycrystalline form has been studied. The growth of the photocurrent shows an overshoot in the growth-time curve before steady state value is attained. This behaviour of photocurrent is proposed to be due to higher value of recombination coefficient than trapping coefficient. From the temperature dependence study it is observed that the steady state photocurrent, at first increases with increase of temperature, attains a maximum at a particular temperatureT _max and then decreases with temperature. TheT _max value agrees with the temperature above and below which steady state photocurrent is attained differently. Monomolecular and bimolecular recombination processes at two temperature regimes are proposed to account for the observed behaviour. The dependence of photocurrent with excitation light intensity and wavelength study provide information on the carrier generation processes. The fast decay of photocurrent have been observed at different temperatures and from this study the decay constant is calculated and it is found to be temperature independent.     

Air Filtration and Radon Decay Product Mitigation

Air cleaning as a means of mitigating the risks arising from exposure to indoor radon progeny has been evaluated in a single-family house in the north eastem US. using an automated, semi-continuous activity-weighted size distribution measurement system. The measurements included radon concentration, condensation nuclei count, and activity-weighted size distribution of radon decay products. Measurements were made in the house with and without an operating air filtration system and with various particle sources common to normal indoor activities operating. Aerosols were generated by running water in a shower, candle burning, cigarette smoking, vacuuming, opening doors, and cooking. Using a room model, the changes in attachment rates, average attachment diameters, and deposition rates of the unattached fraction with and without the air cleaning system were calculated. In the presence of active aerosol sources, the air filtration unit typically reduced the concentration of particles within the hour following the end of particle generation. After candle burning, cigarette smoking, and vacuuming in the bedroom, the reductions of PAEC by air filtration are about 60% with the air filtration system operating in the bedroom. During cooking in the kitchen, the reductions of PAEC in the bedroom with the air filtration system were about 40%. However, for all cases the dose reductions were smaller than the particle and PAEC reductions. For those particles that were generated within the bedroom, there was a 20% to 50% reduction in dose. In the case of cooking where the door was open and particles infiltrated from the rest of the house, the dose reduction was only 5% on average and appears to be insignificant. Thus, the dose reductions were h e r than the reductions in activity concentration, but there were no cases where the estimated dose actually increased.     

住宅隔热的影响因素及设计对策

夏季 ,室外气候诸因素经过不同途径 ,对室内的影响会有差异。了解这些差异有助于在设计时把握主要问题。讨论在住宅隔热设计中 ,针对不同的室内条件 ,应优先考虑的因素及相应的设计对策。