Molecular dynamics studies of ultrafast laser-induced nonthermal melting

Molecular Dynamics (MD) is employed to investigate nonthermal melting triggered by coherent phonon excitation in bismuth telluride, which has Peierls distortion in the lattice structure. Results showed that the structural distortion caused by coherent phonons appears as early as 80 fs, while it takes several picoseconds for the whole phonon-excited area to evolve into a liquid state. It was also found that the temperature in the phonon-excited area rises quickly within tens of femtoseconds, while the rest of the lattice remains at the initial temperature even after several picoseconds, which is separated from the high temperature region across a thin transition area. This phenomenon is analogous to the heat transfer across a solid–liquid interface, even though in our case there is no abrupt solid-liquid interface between the cold lattice and the quasiliquid.     

C74分子光谱特性及电子结构的密度泛函研究

利用第一性原理的密度泛函理论和非平衡格林函数的方法研究了C74分子的分子轨道密度、振动光谱和态密度。结果显示C74分子的能隙0.6eV。比较C74分子的电子云分布发现,在HOMO和LUMO状态下的电子只分布在C74分子的半球表面侧,电子在成键过程中都表现出了较好的离域特性。C74分子的红外光谱和拉曼光谱显示,碳碳键的振动在有些频率处只有红外活性,有些频率处只有拉曼活性,还有一些频率处既有红外又有拉曼活性。另外,考虑电子自旋作用时C74分子态密度的极大值数量有所增加,并使简并的能级发生分裂。     

Resistivity anisotropy of layered cobaltite Na x CoO2 thin films

AZO thin films with low surface roughness and low sheet resistance are required in the touch panels and display panels. In this work, we investigated the substrate cooling effect of the ion beam post-treatment on AZO films properties, and one new way to obtain low surface roughness and low sheet resistance at the same time was proposed. The more exciting find of this paper is that, compared to the samples without cooling during the process of the ion beam post-treatment, samples with proper cooling voltage show a sheet resistance decrease of 26 % (from 11.9 Ω/□ to 8.8 Ω/□) and a roughness decrease of 35.5 % (from 13.389 nm to 8.637 nm) without transparency losing. And the viewpoint that substrate cooling has the effect of weakening the crystallization, especially for the subface and internal parts of samples is deduced.     

中国散裂中子源快循环同步加速器中色品校正及六极磁铁非线性效应

中国散裂中子源（CSNS）快循环同步加速器（RCS）把能量为80 MeV的束流储存并加速到1.6 GeV然后引出到靶站。为了减少RCS中的束流损失,有必要对RCS做色品校正,并减小动量偏移对束流光学的影响。尝试了多种色品校正方案并对不同色品校正方案做了比较。用三维跟踪程序SIMPSONS研究了色品校正六极铁与空间电荷效应对束流的影响。色品校正六极铁可以有效减小色品引起的频散,但是由于六极铁为非线性元件,导致不同振幅的粒子间有一定频散。模拟发现同时存在空间电荷效应和色品校正六极铁时,会有少量的束流损失。     

Off-center Li defects in KCl: Parameters for isolated Li+ as a function of hydrostatic pressure and evidence for other Li centers

Abstract

We have measured all three tunneling parameters for the KCl:Li system as a function of hydrostatic pressure; all increase with pressure. Our measurements show that the off-center tunneling model works exceedingly well for this system. Surprisingly, the pressure dependence of the electric dipole moment shows a sharp break near 900 bar. In some samples, additional lines indicate other Li centers are present, possibly Li pairs.     

The early-stage diagnosis of albinic embryos by applying optical coherence tomography

Albinism is a kind of congenital disease of abnormal metabolism. Poecilia reticulata (guppy fish) is chosen as the model to study the development of albinic embryos as it is albinic, ovoviviparous and with short life period. This study proposed an imaging method for penetrative embryo investigation using optical coherence tomography. By imaging through guppy mother’s reproduction purse, we found the embryo’s eyes were the early-developed albinism features. As human’s ocular albinism typically appear at about four weeks old, it is the time to determine if an embryo will grow into an albino.     

Modelling effects of subgrid-scale mixture fraction variance in LES of a piloted diffusion flame

A posteriori analysis of the statistics of two large-eddy simulation (LES) solutions describing a piloted methane–air (Sandia D) flame is performed on a series of grids with progressively increased resolution reaching about 10.5 million cells. Chemical compositions, density and temperature fields are modelled with a steady flamelet approach and parametrised by the mixture fraction. The difference between the LES solutions arises from a different numerical treatment of the subgrid scale (SGS) mixture fraction variance – an important quantity of interest in non-premixed combustion modelling. In the first case (model I), the variance transport equation is solved directly, while in the second (model II), an equation for the square of the mixture fraction is solved, and the variance is computed from its definition. The comparison of the LES solutions is based on the convergence properties of their statistics with respect to the turbulence resolution length scale. The dependence of the LES statistics is analysed for velocity and the mixture fraction fields, and tested for convergence. For the most part, the statistics converge for the finest grids, but the variance of the mixture fraction shows some residual grid dependence in the high-gradient regions of the jet near field. The SGS variance given by model I exhibits realisability everywhere, whereas in regions of the flame model II is non-realisable, predicting negative variances. Furthermore, the LES statistics of model I exhibit superior convergence behaviour.     

Synthesis, Structure and H+/K+-ATPase Inhibitory Activity of Novel Triazolyl Substituted Tetrahydrobenzofuran Derivatives via One-pot Three-component Click Reaction

Eleven triazolyl substituted tetrahydrobenzofuran derivatives were synthesized in high yields as novel H⁺/K⁺‐ATPase inhibitor via one‐pot CuI‐catalyzed three‐component click reaction of azide, secondary amine and 3‐bromopropyne under mild conditions in water. Their structures were characterized by NMR, IR, ESI‐MS, elemental analysis and single‐crystal X‐ray diffraction analysis. Most of the target compounds exhibited better H⁺/K⁺‐ATPase inhibitory activity than commercial omeprazole with IC₅₀ values less than 15 µmol·L^?1. The initial structure‐activity analysis suggested that the triazole substituted by cycloalkyl, aromatic ring or O‐containing side‐chain seemed to be beneficial for enhancing the activity.     

Enantioselective Organocatalytic Aza-Michael Additions of Phthalimide Derivatives to α,β-Unsaturated Aldehydes

Phthalimide derivatives as nitrogen nucleophiles with α,β‐unsaturated aldehydes for asymmetric aza‐Michael additions have been reported. The reactions proceed smoothly to afford corresponding Michael adducts in good yields (up to 98%) and enantioselectivities (up to 95% ee).