Theoretical study on structures and stability of C4P isomers

The structures, energetics, spectroscopies, and stabilities of doublet C(4)P isomeric species are explored at the DFT/B3LYP, QCISD, and CCSD(T) (singlet-point) levels. A total of 12 minimum isomers and 27 interconversion transition states are located. At the CCSD(T)/6-311G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest-lying isomer is a floppy CCCCP 1 (0.0 kcal/mol) mainly featuring a cumulenic structure |C=C=C=C=P*|, which differs much from the analogous C4N radical (|*C-C[triple bond]C-C[triple bond]N|). The quasi-linearity and the low bending mode of 1 are in contrast to the previous prediction. The second energetically followed isomer PC-cCCC 3 (14.9 kcal/mol) possesses a CCC ring-bonded to CP. The two low-lying isomers are separated by a high-energy ring-closure/open transition state (26.5 kcal/mol) and thus are very promising candidates for future laboratory and astrophysical detection. Furthermore, four high-energy isomers, that is, two bent isomers CCPCC 2 (68.4 kcal/mol) and CCPCC 2' (68.5 kcal/mol) and two cagelike species 10 (56.0 kcal/mol) and 11 (67.9 kcal/mol), are also stabilized by considerable barriers. The present work is the first detailed potential energy survey of CnP clusters and can provide useful information for the investigation of larger CnP radicals and for understanding the isomerism of P-doped C vaporization processes.     

A potent and highly selective sulfotransferase inhibitor

In the present work, we have used a newly developed, fluorescence-based assay to screen a library of >30 000 compounds as potential beta-arylsulfotransferase-IV inhibitors. A total of 11 inhibitors were discovered. Most of the compounds discovered showed low micromolar inhibition, but one of the compounds showed potent inhibition (Ki = 96 nM). The most potent of these inhibitors was tested against a variety of other purine binding enzymes and showed remarkable specificity.     

Synthesis of conducting polyaniline using novel anionic Gemini surfactant as micellar stabilizer

The Gemini surfactant 9B-4-9B containing sodium sulfonate as hydrophilic head group was synthesized based on nonylphenol and characterized by FTIR, ¹H NMR spectroscopy and the surface tension measurement. The CMC and C₂₀ of the 9B-4-9B were smaller than that of sodium dodecylbenzene sulfonate and sodium dodecylsulfate, respectively, indicating excellent efficiency of micelle formation and reduced surface tension. Conducting polyaniline salts were synthesized by chemical oxidative micellar polymerization of aniline in water firstly using Gemini surfactant 9B-4-9B as the micelle stabilizer and ammonium peroxydisulfate as the oxidant at 0 °C. The stable polyaniline dispersions have been obtained when the molar ratio of the 9B-4-9B to aniline was equal to or above 0.5 used in the polymerization system. The obtained granular polyaniline particles with the size of 1-2 μm were characterized by FTIR, UV-Vis, SEM, WAXD and conductivity measurement.     

声波团聚净化尿素造粒塔尾气实验研究*

尿素造粒塔大多采用水洗工艺处理尾气粉尘,存在较为严重的细颗粒粉尘溢出和水汽拖尾问题,因此深入探究声波团聚技术在造粒塔尾气处理方面的应用。通过实验研究了声波与喷雾对除尘效率的影响,发现声波单独作用时在3500 Hz达到最佳除尘效率,为74.49%,协同喷雾时2600 Hz即可实现相近的除尘效率,为73.83%。进一步探究其中机理,采用以粒径测试为依据的团聚效率作为评价指标,结果显示,2600 Hz声波与喷雾单独作用时团聚效率分别为30.37%和28.82%,协同作用时团聚效率大幅提升至57.95%。该研究可为后续造粒塔工程改造提供理论与数据支持。     

圆柱类构件超声相控阵聚焦模型

在利用平面相控阵超声换能器对圆柱类构件检测时,受曲界面结构引起的入射波和回波时延的影响,扫描声束的波阵面产生弯曲,在利用传统迭代遍历算法计算延迟时间时效率低,无法发挥相控阵换能器检测优势。针对上述问题,建立了一种基于圆柱类构件特征和耦合介质特性的超声相控阵扫描成像的聚焦模型。该模型基于换能器、耦合介质、圆柱类构件材料特性和几何关系以及声线模型和折射定律,建立了耦合介质及被检构件的声速、曲面曲率半径、阵列与曲面间的距离等关联的延迟时间聚焦控制模型。利用该模型计算出的延时时间,对各阵元发射时间进行控制,从而实现扫描声束的聚焦。该文以液体和有机玻璃制介质楔块为例,对圆柱钢曲面的相控阵声束聚焦进行了仿真实验,结果表明该文方法计算效率显著提升,同时声束可以在预设位置实现聚焦,验证了该模型在计算效率上的优势与有效性。     

基于复合超构表面的宽带圆极化双功能器件设计

多功能器件的设计是推动新一代电磁系统发展的重要力量,而超构表面因其对电磁波的幅度、相位和极化等特性的灵活调控在多功能器件领域备受关注.传统的多功能超构表面是利用各向异性单元对相互正交的线极化波具有不同响应的特性,从而设计出适用于线极化的多功能器件.本文提出了一种缝隙加载的环I形复合超构表面单元,通过单元臂长和旋转角度的...     

Insights into the Allosteric Effect of SENP1 Q597A Mutation on the Hydrolytic Reaction of SUMO1 via an Integrated Computational Study

Small ubiquitin-related modifier (SUMO)-specific protease 1 (SENP1) is a cysteine protease that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO precursors and deSUMOylation of target proteins. SENP1 is considered to be a promising target for the treatment of hepatocellular carcinoma (HCC) and prostate cancer. SENP1 Gln597 is located at the unstructured loop connecting the helices α4 to α5. The Q597A mutation of SENP1 allosterically disrupts the hydrolytic reaction of SUMO1 through an unknown mechanism. Here, extensive multiple replicates of microsecond molecular dynamics (MD) simulations, coupled with principal component analysis, dynamic cross-correlation analysis, community network analysis, and binding free energy calculations, were performed to elucidate the detailed mechanism. Our MD simulations showed that the Q597A mutation induced marked dynamic conformational changes in SENP1, especially in the unstructured loop connecting the helices α4 to α5 which the mutation site occupies. Moreover, the Q597A mutation caused conformational changes to catalytic Cys603 and His533 at the active site, which might impair the catalytic activity of SENP1 in processing SUMO1. Moreover, binding free energy calculations revealed that the Q597A mutation had a minor effect on the binding affinity of SUMO1 to SENP1. Together, these results may broaden our understanding of the allosteric modulation of the SENP1−SUMO1 complex.