A New Method of Testing and Evaluating the Quality of Refined Montan Wax: Digital Color and GC Fingerprint

To establish a new method of testing and evaluating the quality of refined montan wax (RMW), digital color and GC fingerprint technology were introduced and applied. CIE Lab color mode was used to digitize the exterior colors of RMW, and the score obtained through a fitting function was also used to reflect its quality. It is shown that they were in complete accord with the human visual perception trend. The GC fingerprint was used to characterize the internal chemical information of RMW, and the composition of its internal features was reflected through the relative retention time (RRT) and relative peak area (RPA) values. It is shown that there was a high degree of similarity between the fingerprints, while certain differences also existed. This can be used to implement effective application of RMW to aspects such as quality control, adulteration identification, and origin attributions.

     

Enhanced Catalytic Activity in Liquid‐Exfoliated FeOCl Nanosheets as a Fenton‐Like Catalyst

A facile liquid‐phase exfoliation method to prepare few‐layer FeOCl nanosheets in acetonitrile by ultrasonication is reported. The detailed exfoliation mechanism and generated products were investigated by combining first‐principle calculations and experimental approaches. The similar cleavage energies of FeOCl (340 mJ m^?2) and graphite (320 mJ m^?2) confirm the experimental exfoliation feasibility. As a Fenton reagent, FeOCl nanosheets showed outstanding properties in the catalytic degradation of phenol in water at room temperature, under neutral pH conditions, and with sunlight irradiation. Apart from the increased surface area of the nanosheets, the surface state change of the nanosheets also plays a key role in improving the catalytic performance. The changes of charge density, density of states (DOS), and valence state of Fe atoms in the exfoliated FeOCl nanosheets versus plates illustrated that surface atomistic relationships made the few‐layer nanosheets higher activity, indicating the exfoliation process of the FeOCl nanosheets also brought about surface state changes.     

Antidark solitons and soliton molecules in a (3 + 1)-dimensional nonlinear evolution equation

Nonlinear Dynamics - We investigate a (3 + 1)-dimensional nonlinear evolution equation which is a higher-dimensional generalization of the Korteweg–de Vries equation. On the...     

Asymmetric Three‐Component Heck Arylation/Amination of Nonconjugated Cyclodienes

Substituted cyclohexylamines are becoming increasingly important in drug discovery. Asymmetric Heck insertion/amination of nonconjugated cyclodienes proceeds to give 5‐aryl cyclohexenylamines with good enantioselectivity and exclusive trans configurations. Primary and secondary anilines, indoline, and benzylamines are suitable amines. The weakly donating diphosphite Kelliphite forms a deep unsymmetrical pocket, which is essential for stereoselective anti attack of amines.     

Determination of structure parameters in strong-field ionization models of atoms

The Ammosov–Delone–Krainov (ADK) and Perelomov–Popov–Terent’ev (PPT) ionization models were widely used in strong-field physics and attosecond science due to their many attractive advantages such as simpler analytical formula, less computational demands, and satisfied accuracy of ionization rate. Based on the density-functional theory, we systematically determine accurate structure parameters of 25 atoms, 24 positive ions and 13 negative ions and tabulate for future applications. The wave function with correct asymptotic behavior is obtained by solving the time-independent Schrödinger equation with B-spline basis sets and the accurate structure parameters are extracted from this wave function in the asymptotic region. The accuracies of structure parameters are carefully examined by comparing the ionization probabilities (or yields) calculated by PPT and ADK models with those of solving the three-dimensional time-dependent Schrödinger equation and the experimental data.     

NeuDATool：支持GPU硬件加速和计算机集群跨节点并行的开源中子散射数据分析软件

实验势精修是20世纪80年代英国散裂中子源无定型材料组开发的用于分析中子散射实验数据的软件. 实验势精修的目标是根据中子散射数据重建样品的三维原子结构. 在过去的几十年，实验势精修被广泛用于中子散射实验数据分析，为实验用户提供了可靠的分析结果. 但是实验势精修是基于共享内存并行计算(OpenMP)的Fortran程序，不支持计算机服务器集群跨节点并行加速和GPU加速；这限制了它的分析速度. 随着计算机服务器集群的广泛建设和GPU加速技术的普遍使用，有必要重新编写EPSR程序以提高运算速度. 本文使用面向对象的C++语言，开发了一套实现EPSR算法的开源软件包NeuDATool；软件通过MPI和CUDA C实现了计算机集群跨节点并行和GPU加速. 使用液态水和玻璃态二氧化硅的中子散射实验数据对软件进行了测试. 测试显示软件可以正确重建出样品的三维原子结构；并且模拟体系达到10万原子以上时，使用GPU加速可以比串行的CPU算法提高400倍以上的模拟速度. NeuDATool为中子实验用户尤其是对熟悉C++编程并希望定义特殊分析算法的实验科学家提供了一种新的选择.