Pourbaix diagrams in weakly coupled systems: a case study involving acridinol and phenanthridinol pseudobases

The thermodynamics of proton‐coupled electron transfer (PCET) in weakly coupled organic pseudobases was investigated using 2,7‐dimethyl‐9‐hydroxy‐9‐phenyl‐10‐tolyl‐9,10‐dihydroacridine (AcrOH) and 6‐phenylphenanthridinol (PheOH) as model compounds. Pourbaix diagrams for two model compounds were constructed using the oxidation potentials and the pK_a values obtained, respectively, from cyclic voltammetry and photometric titrations. Our comparative study reveals the importance of having the redox active –N center closer to –OH functionality on the thermodynamics of PCET process: PheOH exhibits a wider range of pH values (pH = 2.8 to 13.3) in which both the alcohol and the corresponding alkoxy radical are expected to coexist in solution. This result indicates that a concerted mechanism is more likely to be discovered in pseudobases analogous to PheOH. The thermochemical data also indicate that the concerted PCET mechanism cannot be achieved if water is used as the proton acceptor: assuming the pK_a of hydronium ions as ?1.7, the PCET involving PheOH or AcrOH as proton/electron donors and water as the proton acceptor is expected to follow the stepwise ET/PT mechanism. Copyright © 2015 John Wiley & Sons, Ltd.     

Sonochemical temperature controlled synthesis of pellet-, laminate- and rice grain-like morphologies of a Cu(II) porous metal–organic framework nano-structures

Nano-structures of the Cu(II) metal–organic framework, {Cu(BDT)(DMF)·CH₃OH·0.25DMF}_n (1), which BDT²⁻ is 1,4-benzeneditetrazolate, have been synthesized by the reaction of H₂BDT with Cu(NO₃)₂·6H₂O via ultrasonic irradiation in three different temperatures, which causes different morphologies. The products were characterized by IR spectroscopy, elemental analysis, scanning electron microscopy and X-ray powder diffraction. This study demonstrates that sonochemistry is a suitable method for preparation of metal–organic framework nano-structures and temperature is an effective parameter on morphologies of Cu(II) metal–organic framework nano-structures.     

Recreational runners with patellofemoral pain exhibit elevated patella water content

Increased bone water content resulting from repetitive patellofemoral joint overloading has been suggested to be a possible mechanism underlying patellofemoral pain (PFP). To date, it remains unknown whether persons with PFP exhibit elevated bone water content. The purpose of this study was to determine whether recreational runners with PFP exhibit elevated patella water content when compared to pain-free controls. Ten female recreational runners with a diagnosis of PFP (22 to 39 years of age) and 10 gender, age, weight, height, and activity matched controls underwent chemical-shift-encoded water-fat magnetic resonance imaging (MRI) to quantify patella water content (i.e., water-signal fraction). Differences in bone water content of the total patella, lateral aspect of the patella, and medial aspect of the patella were compared between groups using independent t tests. Compared with the control group, the PFP group demonstrated significantly greater total patella bone water content (15.4 ± 3.5% vs. 10.3 ± 2.1%; P = 0.001), lateral patella water content (17.2 ± 4.2% vs. 11.5 ± 2.5%; P = 0.002), and medial patella water content (13.2 ± 2.7% vs. 8.4 ± 2.3%; P < 0.001). The higher patella water content observed in female runners with PFP is suggestive of venous engorgement and elevated extracellular fluid. In turn, this may lead to an increase in intraosseous pressure and pain.     

Discussion on the event horizon and quantum ergosphere of dynamic rotating black holes in a tunneling framework

According to the Parikh--Wilczek tunneling framework, the locations of the local horizons of dynamic rotating black holes can be worked out. The calculations show that the quantum ergosphere of the black hole is identical with the tunneling potential barrier set by particle's tunneling across the relevant horizon. Then, some discussions on the origin of the Hawking radiation will be shown.     

操作参数对PEM燃料电池中水迁移的影响

质子膜内水分和阴极多孔电极中液态水含量是PEM燃料电池正常运行的控制因素。本文给出了一个用于研究PEM燃料电池内水迁移的稳态、等温、两相流模型。模型耦合了连续方程、动量守恒方程和物质守恒方程,以及水在质子膜中传递方程。运用试验结果验证了模型的有效性。分析模拟结果表明,增大系统操作压力、升高电池操作温度和降低加湿温度将会使质子膜中水的净迁移通量增大;增大操作压力、降低操作温度和升高加湿温度会增加阴极CTL与GDL界面上液态水含量。     

Circulation model for water circulation and purification in a water Cerenkov detector

Owing to its low cost and good transparency, highly purified water is widely used as a medium in large water Cerenkov detector experiments. The water circulation and purification system is usually needed to keep the water in good quality. In this work, a practical circulation model is built to describe the variation of the water resistivity in the circulation process and compared with the data obtained from a prototype experiment. The successful test of the model makes it useful in the future design and optimization of the circulation/purification system.     

Simulation of water potential for the electronic structureof serine

First-principles, all-electron, \textit{ab initio} calculations have been performed to construct an equivalent water potential for the electronic structure of serine (Ser) in solution. The calculation is composed of three steps. The first step is to search for the configuration of the Ser + NH₂O system with a minimum energy. The second step is to calculate the electronic structure of Ser with the water molecule potential via the self-consistent cluster-embedding method (SCCE), based on the result obtained in the first step. The last step is to calculate the electronic structure of Ser with the dipole potential after replacing the water molecules with dipoles. The results show that the occupied states of Ser are raised by about 0.017~Ry on average due to the effect of water. The water effect can be successfully simulated by using the dipole potential. The obtained equivalent potential can be applied directly to the electronic structure calculation of protein in solution by using the SCCE method.     

经典单色短峰水波理论的三阶完备解

针对经典的有限水深三阶单色短峰波,考虑环境均匀流效应,赋予一新的解析解,从而与原经典解析解构成完备的解析解.这就在第二阶解、第三阶解结构上显示出多种相互作用机制.     

Experimental Study on Soft X-ray Contact Microscopy for Biological Specimens

Using Hefei Synchrotron radiation as X-ray source and photoresist PMMA as recording medium, soft X-ray contact microscopic imaging experiment on hydrated leaf epidermal cells of a kind of dicotyledon is performed and its latent image is read out by a light microscope. Several main factors degrading the resolution of the image are discussed in detail.     

航空超短波通信链路余量分析系统设计

为分析飞行器位置、姿态和工作频率对航空超短波通信链路性能的影响,构建了航空超短波通信链路模型,利用FEKO7.0电磁仿真软件计算了机载天线与飞行器一体化电磁辐射特性,基于MATLAB软件设计了系统的主程序,系统主程序通过调用天线的辐射特性数据,结合飞行器的位置、速度和姿态变化,可计算出通信双方之间的天线极化衰减和空间衰减等数据,分析了飞行器在相应状态下航空超短波通信链路性能的数值变化,具有较强的实用性。