基于时域解耦算法的多液舱浮式结构物运动模拟

对于带有多个晃荡液舱的浮式结构物, 浮体的运动、外场水动力以及各舱内的液体晃荡力会实时相互决定, 发生复杂的耦合作用. 为准确模拟多液舱浮式结构物的运动, 本文引入一种有效的时域解耦算法. 该方法以模态分解法为基础, 通过对浮式结构物所受外域水动力和各液舱内非线性晃荡力进行模态分解, 最终形成时域解耦运动方程, 无需迭代求解过程即可显式计算浮式结构物的瞬时加速度. 该方法可避免传统迭代求解方法在迭代次数、截断误差和收敛特性等方面的不足, 减少解耦过程的计算耗时. 本文进一步结合边界元数值方法, 分别对单液舱浮式结构物和多液舱浮式结构物的工况开展数值模拟研究. 通过与单液舱浮式结构物的实验结果对比, 验证了本文时域解耦算法的有效性. 本文详细分析了晃荡力对单液舱浮式结构物运动的影响, 发现存在一个共振影响区间: 当外场波浪频率在该区间之外时, 可以在时域计算结果中观察到稳定的浮体运动; 在比该区间更低频的波况下, 液舱晃荡力与外场波浪力相位相反甚至可以相互抵消, 此时晃荡液舱的存在可以减弱浮体运动; 在比该区间更高频的波况下, 液舱内晃荡力与外场波浪力可以具有相同相位, 此时晃荡液舱的存在会加剧浮体的运动. 本文进一步研究了四液舱浮式结构物在波浪中的纵荡、垂荡和纵摇运动情况, 发现非线性液舱晃荡可对纵荡和纵摇运动产生影响, 但对垂荡运动影响很小.      

Facile preparation and synergy study of DMC/ZnGA composite catalyst for the synthesis of oligo (propylene‐carbonate) diols

To overcome the weak carbon dioxide (CO₂) conversion ability of Zn‐Co double metal cyanide (DMC) catalyst, zinc glutarate (ZnGA) catalyst was introduced into the DMC catalytic system and applied for the synthesis of oligo (propylene‐carbonate) diols. The DMC/ZnGA composite catalyst (mass ratio = 10:1) exhibited an excellent synergistic effect which had enhanced CO₂ activation ability, high yield and good selectivity. In copolymerization process, ZnGA catalyst not only provided activated CO₂ for DMC catalyst, but also transferred the propagating chain with more alternating structures to DMC catalyst. Both of the two effects increased the carbonate content in the final products. Overall, DMC catalyst dedicated to the polymer chain growth, while the increased CO₂ conversion mainly attributed to ZnGA catalyst. Oligo (propylene‐carbonate) diols with carbonate unit content of 45.1 mol%, Mn of 1228 g/mol, W_PC of 4.3 wt% and high yield of 1689 g/g _cat was obtained.     

High efficiency of Mn–Ce‐modified TiO2 catalysts for the low‐temperature oxidation of Hg0 under a reducing atmosphere

Manganese‐ and cerium oxide‐modified titania catalysts were prepared by the deposition precipitation for the removal of elemental mercury (Hg⁰) from simulated yellow phosphorus off‐gas at low temperature. In addition, these catalysts were characterized by X‐ray diffraction, Brunauer–Emmett–Teller measurements, X‐ray photoelectron spectroscopy and field‐emission scanning electron microscope to determine the surface morphology of the obtained compounds and explore their formation mechanism. The results revealed that a Mn–Ce loading and reaction temperature of 10% and 150 °C, respectively, as well as a Mn/Ce molar ratio of 2:1, led to an optimal efficiency for the oxidation of elemental mercury. Furthermore, the effects of flue gas components were investigated. The presence of O₂ clearly promoted the oxidation of Hg⁰. A CO atmosphere did not affect the Hg⁰ oxidation, when compared with N₂, whereas the presence of H₂S and water vapor inhibited the oxidation process. Furthermore, the X‐ray photoelectron spectroscopy spectra of Hg 4f revealed that the elemental mercury adsorbed by the catalyst is present as HgO. Finally, the Hg⁰ catalytic oxidation mechanism was discussed on the basis of the experimental results and characterization analysis.     

Preparation and in vitro/in vivo evaluation of anastrozole reservoir‐type intravaginal ring

This report details the preparation of anastrozole (ATZ) reservoir‐type intravaginal ring (IVR) and the detection of the concentration of ATZ in beagle dog plasma by liquid chromatography–tandem mass spectrometry (LC–MS/MS). An ATZ reservoir‐type IVR which included ATZ silicone elastomer core and a nonactive silicone layer was manufactured by reaction injection moulding at 80°C for 20 min. An in vitro release experiment was performed under sink conditions and the samples were determined by high‐performance liquid chromatography. A bioanalytical method was developed and validated for determination of ATZ in beagle dog plasma for IVR development. The analytical method consisted of the extraction of plasma samples and determination of ATZ by LC–MS/MS using buspirone as the internal standard. Separation was achieved on a Kinetex‐C₁₈ 110A column (3 × 30 mm, 2.6 μm, Phenomenex) using step‐gradient mobile phase and an isocratic flow rate consisting of formic acid. Protonated ions formed by a turboion spray in the positive mode was used to detect the analyte (ATZ) and internal standard. The MS–MS detection was performed on a triple quadrupole mass spectrometer equipped with electrospray ionization source. The mass spectrometer was operated in the multiple reaction monitoring mode. The mass transition ion‐pair was followed as m/z from 294.10 to 225.08 for anastrozole and m/z from 386.23 to 122.11 for buspirone. The results proved that the correlation between in vitro and in vivo analyses was relatively good.     

Information Reconstruction on an Infinite Tree for a $$4\times 4$$ 4 × 4 -State Asymmetric Model with Community Effects

Journal of Statistical Physics - The reconstruction problem on an infinite tree, is to collect and analyze massive data samples at the nth level of the tree to identify whether there is...     

Hexanuclear 3d − 4f metal–organic cages assembled from a carboxylic acid‐functionalized tris‐triazamacrocycle for highly selective fluorescent sensing of picric acid

Two Ln^III ions are sandwiched by dinuclear Co^II building blocks derived from a tris‐triazamacrocyclic ligand bearing pendant carboxylic acid functionality, 1,3,5‐tris((4,7‐bis(2‐carboxyethyl)‐1,4,7‐triazacyclonon‐1‐yl)methyl)‐benzene (H₆L), giving rising to two nanoscale heterometallic metal–organic cages formulated as [Co₄Ln₂(LH_2.5)₂(H₂O)₄]·(ClO₄)₆·NO₃·nH₂O [Ln = Dy, n = 12 ( 1 ); Ln = Yb, n = 9 ( 2 )], whose internal cavity accommodates a guest NO₃^? anion. Their hexanuclear cage‐like architectures are maintained both in solution and solid states as confirmed by mass spectrum as well as X‐ray diffraction experiments. These two cages display ligand‐based fluorescence emissions and therefore both were chosen to be operated as fluorescent chemosensors for the detection of nitroaromatic compounds. Attractively, these metal–organic cages allow highly selective and sensitive detection of picric acid (PA) over other nitroaromatics in solution and suspension, and the fluorescence resonance energy transfer (FRET) between the cage probes and PA is mainly responsible for the remarkable detection efficiency.     

Mechanism of Catalytic Effect of Water Clusters on the Oxidation of Phosphine Gas

Russian Journal of Physical Chemistry A - The mechanism of PH3 oxidation is investigated at B3LYP/6-311+g (d, p) level using density functional theory calculation with n = 0–6 water molecules...     

High Performance of PVA Nanocomposite Reinforced by Janus-like Asymmetrically Oxidized Graphene: Synergetic Effect of H-bonding Interaction and Interfacial Crystallization

Chinese Journal of Polymer Science - Macromolecule nanocrystal network and strong interfacial interaction are always beneficial to enhance the mechanical property of polymer-based nanocomposites....     

Recent Advances for Selective Catalysis in Benzene Methylation: Reactions,Shape-Selectivity and Perspectives

Catalysis Surveys from Asia - Benzene methylation over zeolite offers an alternative route to produce high-value toluene or para-xylene directly from benzene and C1 chemical sources, especially for...     

Conformational Selection Mechanism Provides Structural Insights into the Optimization of APC-Asef Inhibitors

Metastasis is the major cause of death in colorectal cancer and it has been proven that inhibiting an interaction between adenomatous polyposis coli (APC) and Rho guanine nucleotide exchange factor 4 (Asef) efficaciously restrain metastasis. However, current inhibitors cannot achieve a satisfying effect in vivo and need to be optimized. In the present study, we applied molecular dynamics (MD) simulations and extensive analyses to apo and holo APC systems in order to reveal the inhibitor mechanism in detail and provide insights into optimization. MD simulations suggested that apo APC takes on a broad array of conformations and inhibitors stabilize conformation selectively. Representative structures in trajectories show specific APC-ligand interactions, explaining the different binding process. The stability and dynamic properties of systems elucidate the inherent factors of the conformation selection mechanism. Binding free energy analysis quantitatively confirms key interface residues and guide optimization. This study elucidates the conformation selection mechanism in APC-Asef inhibition and provides insights into peptide-based drug design.