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.     

BowtieArene: A Dual Macrocycle Exhibiting Stimuli-Responsive Fluorescence

Although highly useful in supramolecular chemistry, pillararenes lack a fluorophore in their skeleton. Here we present BowtieArene, a novel fluorescent dual macrocycle, featuring a central tetraphenylethylene-derived fluorophore and two pillar-like, pentagon-shaped cavities which are comparable to pillar[5]arene. This concisely prepared, figure-of-eight molecule exhibits vapor absorption and host–guest capabilities, as well as intriguing switchable fluorescence. The fluorochromism of BowtieArene can be triggered by multiple external stimuli including solvent, vapor, and mechanical force, with excellent reversibility and stability. Experimental and theoretical evidence indicate that the fluorochromism should be closely related to molecular packing.     

Establishment and validation of an SIL-IS LC–MS/MS method for the determination of ibuprofen in human plasma and its pharmacokinetic study

In this work, we developed and validated a highly sensitive, rapid and stable LC–MS/MS method for the determination of ibuprofen in human plasma with ibuprofen-d3 as a stable isotopically labeled internal standard (SIL-IS). Human plasma samples were prepared by one-step protein precipitation. The chromatographic separation was achieved on a Poroshell 120 EC-C₁₈ (2.1 × 50 mm, 2.7 μm). Aqueous solution (containing 0.05% acetic acid and 5 mm NH₄Ac) and methanol were selected as the mobile phase with gradient elution. An electrospray ionization source was applied and operated in negative ion mode. Multiple reaction monitoring mode was used for quantification using target fragment ions m/z 205.0 → 161.1 for ibuprofen and m/z 208.0 → 164.0 for SIL-IS, respectively. This method exhibited a linear range of 0.05–36 μg/ml for ibuprofen with correlation coefficient >0.99. Mean recoveries of ibuprofen in human plasma ranged from 78.4 to 80.9%. The RSD of intra- and inter-day precision were both < 5%. The accuracy was between 88.2 and 103.67%. The matrix effect was negligible in human plasma, including lipidemia and hemolytic plasma. A simple, efficient and accurate LC–MS/MS method was successfully established and applied to a pharmacokinetic study in healthy Chinese volunteers after a single oral administration of ibuprofen granules.     

Identifying intentions in forum posts with cross-domain data

Journal of Heuristics - In this paper, we present a method to identify forum posts expressing user intentions in online discussion forums. The results of this task, for example buying intentions,...     

Superconvergence of a two‐grid method for fourth‐order dispersive‐dissipative wave equations

In this paper, the superconvergence analysis of a two‐grid method (TGM) with low‐order finite elements is presented for the fourth‐order dispersive‐dissipative wave equations for a second order fully discrete scheme. The superclose estimates in the H¹‐norm on the two grids are obtained by the combination technique of the interpolation and Ritz projection. Then, with the help of the interpolated postprocessing technique, the global superconvergence properties are deduced. Finally, numerical results are provided to show the performance of the proposed TGM for conforming bilinear element and nonconforming element, respectively. It shows that the TGM is an effective method to the problem considered of our paper compared with the traditional Galerkin finite element method (FEM).     

A conjugated alkyne functional bicyclic polybenzoxazine with superior heat resistance

A difunctional benzoxazine (coPh‐apa) with a conjugated alkyne group is synthesized by the oxidative coupling reaction from a monocycle‐benzoxazine (Ph‐apa) containing an alkyne group. A model compound, 1,4‐diphenylbutadiyne (coPa), is used to study the curing reaction process of coPh‐apa by DSC, Fourier transform infrared spectroscopy, and ¹³C NMR, and the results suggest that the conjugated alkyne groups are involved in the crosslinking reaction via the trimerization reaction of the conjugated alkynyl groups and the Diels–Alder reaction. Furthermore, thermal properties of the polybenzoxazine are studied by dynamic thermomechanical analysis and thermogravimetric analysis. A glass‐transition temperature (T_gs) of as high as 412 °C and a char yield of 75.6% at 800 °C under nitrogen are obtained with the aid of the conjugated alkyne groups. Its excellent heat resistance dominates most thermosetting resins and will serve for heat shields. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 1587–1592     

Reduction and pH dual‐responsive block copolymers containing pendent p‐nitrobenzyl carbamate functionalities: Synthesis and self‐assembly behavior

We report on the preparation of reduction‐responsive amphiphilic block copolymers containing pendent p‐nitrobenzyl carbamate (pNBC)‐caged primary amine moieties by reversible addition–fragmentation chain transfer (RAFT) radical polymerization using a poly(ethylene glycol)‐based macro‐RAFT agent. The block copolymers self‐assembled to form micelles or vesicles in water, depending on the length of hydrophobic block. Triggered by a chemical reductant, sodium dithionite, the pNBC moieties decomposed through a cascade 1,6‐elimination and decarboxylation reactions to liberate primary amine groups of the linkages, resulting in the disruption of the assemblies. The reduction sensitivity of assemblies was affected by the length of hydrophobic block and the structure of amino acid‐derived linkers. Using hydrophobic dye Nile red (NR) as a model drug, the polymeric assemblies were used as nanocarriers to evaluate the potential for drug delivery. The NR‐loaded nanoparticles demonstrated a reduction‐triggered release profile. Moreover, the liberation of amine groups converted the reduction‐responsive polymer into a pH‐sensitive polymer with which an accelerated release of NR was observed by simultaneous application of reduction and pH triggers. It is expected that these reduction‐responsive block copolymers can offer a new platform for intracellular drug delivery. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 1333–1343     

含分布时滞的时滞微分系统多步龙格-库塔方法的时滞相关稳定性

本文研究了一类含分布时滞的时滞微分系统的多步龙格-库塔方法的稳定性.基于辐角原理，本文给出了多步龙格-库塔方法弱时滞相关稳定性的充分条件，并通过数值算例验证了理论结果的有效性.