A near-infrared porphyrin-based electron acceptor for non-fullerene organic solar cells

A star-shaped electron acceptor with porphyrin as core and rhodanine-benzothiadiazole as end groups linked with ethynyl units was developed for non-fullerene solar cells, in which a PCE of 1.9% with broad photo response was achieved when combining with a diketopyrrolopyrrole-polymer as electron donor.     

三维含时量子散射研究H+ClH体系

用三维含时量子散射理论模拟了H+GlH体系在BW2,mBW2,G3势能面上的动力学行为.其计算结果表明,振动量子态对反应几率影响很大;势能面的地形对转动量子态如何影响反应几率起重要作用;反应几率表现出"黄金规则".此外,BW2,mBW2势能面上的反应几率几乎相同,而G3势能面上的反应几率较前者低,大概由于G3的势垒高的缘故.     

化学让生活多姿多彩——记中国科学技术大学化学科普活动

用"化学让大自然丰富多彩、色彩斑斓——天然色素的五彩世界""化学很魔幻——揭秘化学小魔术""化学让我们生活得更智慧、更安全、更健康——引导大众消除生活误区""化学也诗意——以诗入‘化’——打造诗意化学科普"和"化学让大自然更为奇特绝妙——走进大自然,学习化学知识,感悟化学的魅力"五个主题,介绍了中国科学技术大学化学实验教学中心在化学科普教育内容方面的一些探索和经验。     

Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.     

气相色谱-串联质谱法同时测定卷烟滤嘴中15种多环芳烃

建立了气相色谱-串联质谱同时检测卷烟滤嘴中15种多环芳烃的方法。卷烟滤嘴用二氯甲烷振荡萃取后,经0.22μm有机相滤膜过滤,采用DB-5MS色谱柱(30 m×0.25 mm,0.25μm)进行分离,电子轰击源、正离子模式下以多反应监测模式进行检测,内标法进行定量。15种多环芳烃(苊烯、苊、芴、菲、蒽、荧蒽、芘、苯并[a]蒽、屈、苯并[b]荧蒽、苯并[k]荧蒽、苯并[a]芘、二苯并[a,h]蒽、苯并[g,h,i]苝和茚并[1,2,3-c,d]芘)的线性关系良好,相关系数(R~2)为0.991 4~0.999 9。15种多环芳烃在低、中、高3个添加水平下的平均回收率为81.6%~111.2%;除了芴在低添加水平时相对标准偏差为19.2%外,其他相对标准偏差均小于16%。15种多环芳烃的检出限为0.02~0.24 ng/滤嘴,定量限为0.04~0.80 ng/滤嘴。方法前处理简便,具有快速、准确、灵敏度高及重复性好的优点,适用于卷烟滤嘴中多环芳烃的分析。     

An isothermal strand displacement amplification strategy for nucleic acids using junction forming probes and colorimetric detection

The authors describe a method for DNA target recognition and signal amplification that is based on the target-induced formation of a three way junction. The subsequent assembly of two DNA probes releases the inhibitory strand and triggers a downstream strand displacement amplification. This causes the formation of a G-rich single sequence that binds to a hemin monomer with its peroxidase-mimicking properties. The resulting peroxidase (POx) activity is quantified by using H₂O₂ and TMB as the substrate. In the presence of an inhibitor, in contrast, the POx-like activity is strongly reduced. This forms the basis for a highly sensitive DNA assay. It has a 0.8 pM detection limit when operated at a wavelength of 450 nm and was applied to the isothermal determination of target DNA with high selectivity.

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Graphical abstract Schematic of the assay: Introduction of target results in the formation of a three way junction. The subsequent assembly of two probes releases the inhibitory strand and triggers a downstream strand displacement amplification, generating amount of G-rich single sequence which causes peroxidase-mimicking activity on binding to a hemin monomer.

     

Understanding mechanical characteristics of cellulose nanocrystals reinforced PHEMA nanocomposite hydrogel: in aqueous cyclic test

Cellulose nanocrystals (CNC) can be embedded within hydrogels to form tough and strong nanocomposite materials, which possess biomimetic properties from hydrogels including good biocompatibility, permeability and flexible mechanical characteristics. There are many potential applications for these strong nanocomposite hydrogels in medical devices, such as wound dressing or super absorbents. Whereas, the research on the mechanical properties of CNC reinforced nanocomposite remains at superficial level, and their nonlinear mechanical responses are rarely investigated in previous reports. Mechanical characteristics of CNC reinforced poly(2-hydroxyethyl methacrylate) (PHEMA) nanocomposite hydrogels, in terms of stress–strain correlations, fracture mechanism, and cyclic stretching responses, have been investigated in this work. Experimental results show that the modulus of the nanocomposite hydrogel tends to increase with increasing CNC content. Theoretical foundation for analysing the mechanical properties of hydrogels based on Mooney–Rivlin hyperelastic model, Voigt model and Reuss model has been developed and validated, which provides the prediction of the mechanical responses of CNC reinforced nanocomposite hydrogel to tension, especially the nonlinear responding behaviour.     

碳纤维微电极研究(Ⅺ)——利用温度效应测定电极反应的热力学和动力学参数

研究了温度对碳纤维微电极上伏安曲线的影响及温度与电极电位的关系,测定了电极反应的热力学参数.由电流与温度的关系测定了去极剂的扩散活化能E_(al)和D_o,利用微电极具有高速传质的特性,测定了常规电极上为可逆反应的电极反应标准速率常数(?),并通过(?)与温度的关系测定了电极反应的活化能.     

The Semiclassical Limit in the Quantum Drift-Diffusion Equations with Isentropic Pressure

The semiclassical limit in the transient quantum drift-diffusion equations with isentropic pressure in one space dimension is rigorously proved. The equations are supplemented with homogeneous Neumann boundary conditions. It is shown that the semiclassical limit of this solution solves the classical drift-diffusion model. In the meanwhile, the global existence of weak solutions is proved.     

一类病毒自身发生变异的传染病模型的近似解

针对一类病毒变异前后传染病患者具有不同传染率的情形,利用同伦映射方法,得到其相应分阶段传播的动力学生态模型的渐近解.