Combustion properties of H2/N2/O2/steam mixtures

The present work reports new experimental and numerical results of the combustion properties of hydrogen based mixtures diluted by nitrogen and steam. Spherical expanding flames have been studied in a spherical bomb over a large domain of equivalence ratios, initial temperatures and dilutions at an initial pressure of 100 kPa (T_ini = 296, 363, 413 K; N₂/O₂ = 3.76, 5.67, 9; %Steam = 0, 20, 30). From these experiments, the laminar flame speed $S_L^0$, the Markstein length L’, the activation energy Ea and the Zel'dovich β number have been determined. These parameters were also simulated using COSILAB^® in order to verify the validity of the Mével et al. [1] detailed kinetic mechanism. Other parameters as the laminar flame thickness δ and the effective Lewis number Le_eff were also simulated. These new results aim at providing an extended database that will be very useful in the hydrogen combustion hazard assessment for nuclear reactor power plant new design.     

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.     

Identification of metabolic markers in patients with type 2 Diabetes by Ultrafast gas chromatography coupled to electronic nose. A pilot study

Metabolomics is a potential tool for the discovery of new biomarkers in the early diagnosis of diseases. An ultra-fast gas chromatography system equipped to an electronic nose detector (FGC eNose) was used to identify the metabolomic profile of Volatile Organic Compounds (VOCs) in type 2 diabetes (T2D) urine from Mexican population. A cross-sectional, comparative, and clinical study with translational approach was performed. We recruited twenty T2D patients and twenty-one healthy subjects. Urine samples were taken and analyzed by FGC eNose. Eighty-eight compounds were identified through Kovats's indexes. A natural variation of 30% between the metabolites, expressed by study groups, was observed in Principal Component 1 and 2 with a significant difference (p < 0.001). The model, performed through a Canonical Analysis of Principal coordinated (CAP), allowed a correct classification of 84.6% between healthy and T2D patients, with a 15.4% error. The metabolites 2-propenal, 2-propanol, butane- 2,3-dione and 2-methylpropanal, were increased in patients with T2D, and they were strongly correlated with discrimination between clinically healthy people and T2D patients. This study identified metabolites in urine through FGC eNose that can be used as biomarkers in the identification of T2D patients. However, more studies are needed for its implementation in clinical practice.     

Effect of chemical parameters on pyrene degradation in soil in a pulsed discharge plasma system

Degradation of pyrene in soil in a net-to-net pulsed discharge plasma (PDP) system was reviewed. Effect of main chemical parameters, including air flow rate, pyrene concentration, initial pH and soil moisture content on pyrene degradation was examined. The obtained results show that 87.9% of pyrene could be removed under the condition of 60 min reaction; increasing of air flow rate within 1 L min⁻¹ was favorable for degradation; pyrene removal was decreased with the increase of initial pyrene concentration; oxidation of pyrene was more evident in acidic soil; enhancement of soil moisture content has no benefit on pyrene degradation.     

Synthesis,Electronic Properties and WOLED Devices of Planar Phosphorus‐Containing Polycyclic Aromatic Hydrocarbons

We describe the synthesis and the physical properties of polyaromatic hydrocarbons (PAHs) containing a phosphorus atom at the edge. In particular, the impact of the successive addition of aromatic rings on the electronic properties was investigated by experimental (UV/Vis absorption, fluorescence, cyclic voltammetry) and theoretical studies (DFT). The physical properties recorded in solution and in the solid state showed that the P‐containing PAHs exhibit properties expected for an emitter in white organic light‐emitting diodes (WOLEDs).     

四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

Yb3+掺杂KY(WO4)2激光晶体生长、结构与光谱分析

采用顶部籽晶提拉法(TSSG)生长出Yb:KY(WO₄)₂(Yb:KYW)激光晶体.对预烧后的原料及晶体进行了XRD分析，结果表明，分别在920℃和600℃预烧8h后的熔质和助熔剂基本上形成一相，抑止了实验中的挥发问题；所生长的晶体为β-Yb:KYW，计算其晶格常数为a=1.063nm，b=1.034nm，c=0.755nm，β=130.75°.测得不同厚度样品的吸收光谱，结果表明样品在933nm和981nm有较强的吸收峰，计算出主峰981nm的吸收截面σ关键词： Yb:KYW TSSG法 晶体结构 光谱参数     

分子聚集理论在医药学研究中的应用

本文利用聚集型状态方程，克拉贝龙方程以及临界条件推出聚集活性参量方程．分析结果表明，医药的药理活性是可以用聚集活性参量予以定量表征．本文给出了某些医药的主要的药物成分，如氧化亚氮 乙醚、氯仿和水杨酸甲酯等嘛醉剂），一氧化氮（硝酸甘油）、乙醇胺（医药活性剂）和多巴胺（神经递质）的生物活性数据．实践经验表明，这些化学品分别在生命体的心血管系统、神经系统和免疫系统中起着重要的药理功能作用．这表明，本文研究的内容在医药学研究领域有其重要意义．