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。     

非常规蛋白基木材胶黏剂研究现状及发展前景

介绍了动物和植物型非常规蛋白资源的种类及其制备蛋白基木材胶黏剂的研究现状和存在的问题,展望了非常规蛋白胶黏剂的发展前景。     

Valorisation of waste fractions from autohydrolysis of selected lignocellulosic materials

Non‐isothermal processing of lignocellulosic materials in aqueous media (autohydrolysis reaction) under mild conditions leads to solutions containing valuable chemicals (oligosaccharides, sugars and acetic acid) and other, undesired, compounds (belonging to the extractive and acid‐soluble lignin fractions) which have to be removed in further purification treatments. Liquors obtained by non‐isothermal autohydrolysis of Eucalyptus globulus wood and corncobs under a variety of operational conditions were extracted with ethyl acetate in order to remove non‐saccharide components, and the suitability of the fraction dissolved in the organic phase was assayed for possible utilisation as an antioxidant. The yield and antioxidant activity of ethyl acetate extracts (measured by the α,α‐diphenyl‐β‐picrylhydrazyl (DPPH) radical scavenging capacity) showed a strong dependence on the autohydrolysis conditions. The antioxidant activity of extracts obtained under selected operational conditions compared well with synthetic antioxidants. © 2003 Society of Chemical Industry     

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     

马尾松木材中性脱脂工艺的研究

采用全因素试验法，对马尾松木材进行过热乙醇溶液脱脂处理，以获取马尾松木材高效脱脂工艺技术。试验结果显示：（1）脱脂温度对马尾松松脂溶出量的影响极显著，且溶出量随着脱脂温度的升高而增大；（2）脱脂时间对马尾松松脂溶出量的影响极显著，且溶出量随着脱脂时间的延长呈先增大后减小的趋势；（3）脱脂浴比对马尾松松脂溶出量的影响极显著，且溶出量随着脱脂浴比的延长呈先增大后减小的趋势；（4）利用过热乙醇溶液对马尾松木材进行脱脂，其最佳工艺是脱脂时间为130℃、脱脂时间为8h、浴比1：8。     

Comparison of copper emission rates from wood treated with different preservatives to the environment

This study describes a laboratory method for the estimation of emission from preservative-treated wood in the different situations where emissions could enter the environment for use classes 3 (not in contact with ground) and 4 and 5 (in contact with the ground, fresh water or sea water) according to OECD Guidelines. Samples of scotch pine sapwood (Pinus sylvestris L.) were treated with CCA (1% and 2%), ACQ-1900 (3% and 7%), ACQ-2200 (2%), Tanalith E 3491 (2% and 2.8%), and Wolmanit CX-8 (2%).     

引渤济锡海水输送工程

引渤济锡海水输送工程是内蒙古锡林郭勒盟恢复草原生态和实施以发展电力和煤化工为主体的褐煤开发战略的基础工程。该工程是从渤海引海水，通过辽宁省的葫芦岛市、朝阳市和内蒙古的赤峰市到锡林浩特，本阶段设计年输海水3．65亿甜。该工程将与锡林格勒盟地区待建的煤化工、海洋化工、生态工程形成新型的循环经济发展产业链。长距离输送海水是一个世界性的新课题。现研究了长距离海水输送的特点，提出了应对海水强腐蚀、海生物附着所引起的污损问题和输送过程中防泄漏和渗漏问题的工程措施，采用一条夹砂玻璃钢管管线结合隧洞和一座在线调节水库的输送海水方案，包括：设9座泵站，设计总扬程1147m海水水头，线路全长607km左右，其中玻璃钢管全长290km，直径3．2km，隧洞全长317km，输海水总成本为4．1元／m左右。引渤济锡海水输送工程的建立，标志着我国海水综合利用进入一个新的历史阶段，工程本身具有下述特点：输送海水流量、距离、扬程综合指标，世界第一；内径3．2m夹砂玻璃钢管是国内目前采用的最大管径的玻璃钢管。此外，引渤济锡海水输送工程的建设不仅能够促进锡林郭勒盟地区经济的持续发展，而且具有下述重大战略意义：一是通过“盐田置换”方式促进环渤海经济区建设；二是为发展制盐工业提供了新的发展模式；三是为我国开发内蒙古、新疆维吾尔自治区巨大的煤炭资源、恢复生态系统提供了一条新的思路。     

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.