大型基础项目融资风险的动态模糊评价

大型基础项目融资风险因素众多、风险结果严重,其风险已成为项目成功与否的关键.提出了大型基础项目融资风险的指标体系,并以动态的观点,采用模糊理论建立了一种大型基础项目融资的风险评价方法.     

醋酸氢化可的松的微分脉冲极谱行为和定量测定

醋酸氢化可的松在pH为3.5～5的BR缓冲液和乙醇组成的底液中,于-1.2V左右(对0.01mol/l的Ag/AgCl)有一个较好的还原峰。循环伏安法证明其电极反应是不可逆的。但还原峰的峰高与浓度在2×10~(-5)～5×10~(-5)mol/l范围内呈线性关系,可以作为定量测定的依据。用标准对照法直接测定醋酸氢化可的松眼药水,灵敏度和准确度均符合要求,变异系数为1％。     

Study Hankel Transforms and Properties of Bessel Function via Entangled State Representation Transformation in Quantum Mechanics

In Phys. Lett. A 313 (2003) 343 we have found that the self-reciprocal Hankel transformation (HT) is embodied in quantum mechanics by a transform between two entangled state representations of continuum variables. In this work we study Hankel transforms and properties of Bessel function via entangled state representations' transformation in quantum mechanics.     

2D perovskites for field-effect transistors

Metal halide perovskites have gained a lot of attention in the field of solar cells and light-emitting diodes because of their excellent optoelectronic properti...     

金催化乙炔氢氯化的密度泛函理论研究进展

乙炔氢氯化(AH)是生产氯乙烯的主要途径之一,传统上使用高毒性的汞催化剂,因此开发无汞催化剂迫在眉睫。金(Au)催化剂是最有潜力的替代催化剂之一,然而其活性Au物种、反应物的活化过程或反应过渡态结构等催化机理仍不够清晰。密度泛函理论（DFT）在研究由Au催化AH的反应机理中发挥了极其重要的作用。本文综述了DFT对金催化剂活性位点、反应物在催化剂上的吸附性质及反应机理的研究进展。重点讨论了DFT对阳离子金和金簇催化AH反应过程的模拟计算,包括Au电子状态、其它原子掺杂及金簇尺寸和形状对催化AH反应影响的模拟。结果表明DFT模拟计算在微观分子尺度上研究反应物的吸附、反应中间体及过渡态等方面发挥了关键作用,对理解Au催化AH反应机理做出了重要贡献。     

Linker engineering in metal–organic frameworks for dark photocatalysis

Dark reactions featuring continuous activity under light off conditions play a critical role in natural photosynthesis. However, most artificial photocatalysts are inactive upon the removal of the light source, and the artificial photocatalysts with dark photocatalysis abilities have been rarely explored. Herein, we report a Ti-based metal–organic framework (MOF), MIL-125, exhibiting the capability of dark photocatalytic hydrogen production. Remarkably, the introduction of different functional groups onto the linkers enables distinctly different activities of the resulting MOFs (MIL-125-X, X = NH₂, NO₂, Br). Dynamic and thermodynamic investigations indicate that the production and lifetime of the Ti³⁺ intermediate are the key factors, due to the electron-donating/-withdrawing effect of the functional groups. As far as we know, this is the first report on dark photocatalysis over MOFs, providing new insights into the storage of irradiation energy and demonstrating their great potential in dark photocatalysis due to the great MOF diversity.

A Ti-based MOF with long-lived Ti³⁺ can achieve dark photocatalysis. The different groups on the organic linker modulate electron storage ability and the lifetime of Ti³⁺, significantly regulating dark photocatalytic activity in H₂ production.     

Design,Synthesis, and In Vitro and In Vivo Antifungal Activity of Novel Triazoles Containing Phenylethynyl Pyrazole Side Chains

A series of triazole derivatives containing phenylethynyl pyrazole moiety as side chain were designed, synthesized, and most of them exhibited good in vitro antifungal activities. Especially, compounds 5k and 6c showed excellent in vitro activities against C. albicans (MIC = 0.125, 0.0625 μg/mL), C. neoformans (MIC = 0.125, 0.0625 μg/mL), and A. fumigatus (MIC = 8.0, 4.0 μg/mL). Compound 6c also exerted superior activity to compound 5k and fluconazole in inhibiting hyphae growth of C. albicans and inhibiting drug-resistant strains of C. albicans, and it could reduce fungal burdens in mice kidney at a dosage of 1.0 mg/kg. An in vivo efficacy evaluation indicated that 6c could effectively protect mice models from C. albicans infection at doses of 0.5, 1.0, and 2.0 mg/kg. These results suggested that compound 6c deserves further investigation.     

温度控制策略在废水焚烧炉中的应用

本文介绍了丙烯酸项目中废水焚烧炉的温度控制方案。废水焚烧炉的温度控制是废水处理单元的核心控制技术。废水焚烧炉温度的控制效果,对于节约能源,减少化工装置的污染排放起着至关重要的作用。     

Analytical performance study of solar blind non-line-of-sight ultraviolet short-range communication links

Motivated by recent advances in solid-state incoherent ultraviolet sources and solar blind detectors, we study communication link performance over a range of less than 1 km with a bit error rate (BER) below 10(-3) in solar blind non-line-of-sight situation. The widely adopted yet complex single scattering channel model is significantly simplified by means of a closed-form expression for tractable analysis. Path loss is given as a function of transceiver geometry as well as atmospheric scattering and attenuation and is compared with experimental data for model validation. The BER performance of a shot-noise-limited receiver under this channel model is demonstrated.     

Computational Insight into Biotransformation Profiles of Organophosphorus Flame Retardants to Their Diester Metabolites by Cytochrome P450

Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites.