基于Matlab GUI的微观化学反应过程可视化设计

Based on the quasi-classical trajectory (QCT) method and Matlab GUI technology, we developed a program code for visualizing the collision process of the elementary chemical reactions of the a + bc type. The general methodology of QCT, abstraction of dynamical properties of molecular collisions and the making of Graphical User Interface are introduced. The running results of an application to the reaction F + HCl→HF + Cl is also presented. The results showed that this program could vividly demonstrate the behavior and final state of the atom-diatom collision process in animated form. Students can interact with internal MATLAB code through graphical user interface, observe the reactive behavior and final results in real-time from multiple angles, which helps students to understand the complex reaction mechanism and deepen their perceptual impression of the chemical process at a microscopic atomic/molecular level.     

物理化学全线上教学的策略与实践

Remote teaching and learning have been adopted during the COVID-19 outbreak. In this particular period of time, a totally-online-teaching strategy was implemented by the teaching team of physical chemistry in Tianjin University. With the enrichment of learning resources, the optimization of the inspectors' teaching skills, as well as the elaborated managements of the whole learning process, the course has been given online successfully, though it is thought unsuitable for online teaching due to the abstruse theory and complex mathematical treatments involved in teaching. Both the central position of student and the leading role of teacher are greatly promoted in the newly developed totally-online-teaching process. The experiences obtained in this teaching process will lay great impact on teaching mode innovation in the future.     

含水合物沉积物多相渗流特性研究进展

天然气水合物作为一种储量大、无污染的清洁能源近些年受到了广泛关注. 近20年来,中国进行了较大范围的陆海域天然气水合物储层勘探与储量预测.2017年,中国地质调查局牵头对南海神狐海域的天然气水合物进行了基于降压渗流原理的试验性开采.国内外已进行的水合物试采工程面临着气体产量低、出砂较多等问题,其最主要的原因之一是开发过程中沉积物内复杂多相渗流机理尚不明晰.本文综述了平行毛细管模型、Kozeny模型等广泛应用于天然气水合物开发渗流分析的理论模型,对比分析了水合物开发多尺度渗流过程模拟方法,简述了国内外含水合物沉积物渗透率测试、渗流过程中沉积物物性演变以及水合物开采室内模拟等方面的渗流实验进展,总结了矿场尺度的天然气水合物储层开采过程中产气数值模拟手段,展望了多相渗流模型、储层原位含水合物样品室内测试及结构与物性演化、矿场尺度数值模拟与水平井压裂技术等应用研究的未来方向与挑战.      

A Free Boundary Problem for Some Modified Predator-Prey Model in a Higher Dimensional Environment

Applications of Mathematics - We focus on the free boundary problems for a Leslie-Gower predator-prey model with radial symmetry in a higher dimensional environment that is initially well populated...     

Enhanced Thermal Decomposition Properties and Catalytic Mechanism of Ammonium Perchlorate over CuO/MoS2 Composite

In this report, CuO/MoS₂ composites were successfully prepared by the hydrothermal method where nano‐sized CuO was uniformly distributed on the surface of hierarchical MoS₂ substrates (CuO/MoS₂ composites). Their physicochemical properties and catalytic performance in ammonium perchlorate (AP) decomposition were investigated and characterized by XRD, SEM, TEM, BET, XPS, TG/DSC and combustion measurement. The results showed that it could decrease AP decomposition temperature at high decomposition stage from 416.5 °C to 323.5 °C and increase the heat release from 378 J/g (pure AP) to 1340 J/g (AP with catalysts), which was better than pure CuO nanoparticles (345.5 °C and 1046 J/g). Meanwhile, it showed excellent performance in combustion reaction either in N₂ or air atmosphere. The results obtained by photocurrent spectra, photoluminescence spectra and time‐resolved fluorescence emission spectra indicated that loading CuO mediated the generation rate and combination rate of electrons and holes, thus tuning the catalytic performance on AP decomposition. This study proved that employing the supports that can synergistically interact with CuO is an efficient strategy to enhance the catalytic performance of CuO.     

Temperature-Responsive Electrocatalysis Based on Poly(N-Isopropylacrylamide)-Modified Graphene Oxide (PNIPAm-GO)

Poly(N-isopropylacrylamide)-modified graphene oxide (PNIPAm-GO), which is a type of thermally responsive GO, was designed and synthesized through a covalent “grafting-from” strategy. The as-prepared modified nanosheets integrated the individual advantages of two components, such as the thermal sensitivity of the PNIPAm terminal as well as the conductivity and the open 2D structure of the GO substrate. PNIPAm-GO was able to perform the reversible regulation of hydrophilicity/hydrophobicity in aqueous solution upon variations in the temperature. Such a unique property might also lead to the utilization of PNIPAm-GO as an intelligent electrode material to achieve a switchable electrochemical response toward a [Fe(CN)₆]^3−/4− probe. The PNIPAm-GO modified glassy carbon electrode (PNIPAm-GO/GC electrode) was able to exhibit better electrochemical performance in an ON/OFF switching effect than the PNIPAm-modified glassy carbon electrode (PNIPAm/GC electrode) without GO owing to the intrinsic properties and large surface area of the introduced GO. Moreover, it was found that the PNIPAm-GO/GC electrode also displayed excellent thermally responsive electrocatalysis toward the detection of 1,4-dihydro-β-nicotinamide adenine dinucleotide (NADH) and dopamine (DA), which resulted in two different catalytic statuses on the same electrode. This kind of switchable catalytic performance of the PNIPAm-GO/GC electrode might greatly enhance the flexibility of its application, and thus it is expected to have wide potential for applications in the fields of biosensors and biocatalysis.     

Diversity‐Oriented Desulfonylative Functionalization of Alkyl Allyl Sulfones

The diversity‐oriented desulfonylative functionalization of alkyl allyl sulfones with various sulfone‐type reagents by radical chemistry has been developed. The readily installed allylsulfonyl moiety acts as a C‐radical precursor, which is substituted by various functionalities using sulfur‐based radical trapping reagents. The generality of this approach is documented by the successful desulfonylative alkynylation, azidation, trifluoromethylthiolation, sulfenylation, trifluoromethylselenylation, halogenation, and deuteration. The method is compatible with a wide range of functional groups. Considering the deuteration, products are obtained in good yields with a high level of deuterium incorporation.     

Pharmacokinetic analysis of plasma bicyclol by liquid chromatography–tandem mass spectrometry

Bicyclol is a synthetic drug widely used to treat chronic hepatitis B. This study aimed to develop a selective, sensitive and high‐throughput liquid chromatography–tandem mass spectrometric method for the detection of bicyclol in human plasma. Bicyclol was detected using a multiple reaction monitoring mode, with ammonium adduct ions (m/z 408.2) as the precursor ion and the [M‐CH₃]⁺ ion (m/z 373.1) subjected to demethylation as the product ion. Chromatographic separation was achieved using a Zobax Eclipse XDB‐C₁₈ column with a gradient elution and a mobile phase of 2 mm ammonium formate and acetonitrile. Bicyclol was extracted from plasma matrix by precipitation. A linear detection response was obtained for bicyclol ranging from 0.500 to 240 ng/mL, and the lower limit of quantification was 0.500 ng/mL. The intra‐ and inter‐day precisions were all ≤7.4%, and the accuracies were within ±6.0%. The extraction recovery was >95.9%, and the matrix effects were between 96.0% and 108%. Bicyclol was found to be unstable in human plasma at room temperature, but the degradation was minimized by conducting sample collection and preparation in an ice bath. The validated method was successfully applied to investigate the pharmacokinetics of bicyclol tablets in six healthy Chinese volunteers.     

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.