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.     

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.     

钢铁企业锅炉改造的可行性分析与实践

根据旧有锅炉存在的问题提出了改造方案，并对其进行可行性分析，选择了符合企业实际情况的改造方案，从而取得了良好的经济效益。     

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。     

硫酸生产中内喷文氏管的设计

从分析内喷文氏管喷头旋流特征入手 ,建立有关数学模型或表达式 ,提出对内喷文氏管喷头、收缩管支管内径、喷嘴与喉管距离进行设计的方法 ,并对设计中值得注意的问题进行理论和实践上的讨论。     

伴随内转换电子发射的俄歇电子能量及强度计算

简要介绍了伴随内转换电子发射产生的俄歇电子能量与强度的计算方法、计算程序及工作流程，并以^129Iβ^-衰变为例说明其具体应用。     

Causes of Decay of Fresh-cut Celery

A decay of fresh-cut celery (Apium graveolens) segments stored at < 5°C in sealed film bags began with a water soaking of the cut surfaces. Slimy moisture accumulated inside the bags. The segments water soaked completely, softened, discolored and sometimes disintegrated. Total aerobic bacterial populations isolated from decayed segments ranged from log₁₀ 7.0–7.7 CFU/g tissue weight. The predominant bacteria, identified by fatty acid analysis as Pseudomonas fluorescens and P. marginalis, caused water soaking, soft rot, and discoloration in freshly inoculated celery tissues stored at 5 or 25°C. Leuconostoc mesenteroides was also isolated and may have been responsible for slime production.