Peridynamic modeling and simulation of coupled thermomechanical removal of ice from frozen structures

Meccanica - In this work, a bond-based peridynamic de-icing model has been developed to simulate the thermo-mechanical ice removal process of frozen structures. In the proposed numerical method,...     

One‐Pot Synthesis of 2,5‐Furandicarboxylic Acid from 2‐Furoic Acid by a Pd‐catalyzed Bromination–Hydroxycarbonylation Tandem Reaction in Acetate Buffer

The one‐pot synthesis of 2,5‐furandicarboxylic acid from 2‐furoic acid with a yield of 57 % was achieved for the first time using a Pd‐catalyzed bromination‐hydroxycarbonylation tandem reaction in HOAc‐NaOAc buffer. This synthetic protocol shows major improvements compared to previously reported methods, such as using biomass‐based 2‐furoic acid as low‐cost raw material, one‐pot synthesis without isolation of intermediate products, and no need for an acidification procedure. Experiments indicate that the involved Xantphos‐modified Pd‐catalyst and the buffer solution play significant promoting roles for each individual reaction whereas Br₂ (as the brominating reagent) had a negative effect on the second hydroxycarbonylation step, while CO was deleterious for the first bromination step. Hence, in this practical one‐pot synthesis, Br₂ should be consumed in the first bromination step as fully as possible, and CO is introduced after the first bromination step has been completed.     

Bi-2223/Ag异质结的光生电压效应研究

在50 ～ 340 K不同温度下,利用紫色激光(λ=405 nm)对银/铋锶钙铜氧2223异质结界面进行辐照,观测到明显的光生电压效应,发现光生电压的极性分别在超导转变温度TC与320 K附近发生了反转,排除了激光产生的热电势是产生光生电压的原因,分析表明银/铋锶钙铜氧2223异质结界面处存在内建电场:光生电压由异质结界面处的内建电场分离光生电子-空穴对产生的.超导转变温度TC之下以及320 K以上,内建电场方向从超导体指向金属电极;超导转变温度TC与反向温度320 K之间,内建电场从金属指向超导体.     

反式乙烯基联吡啶表面增强拉曼光谱的密度泛函理论研究

反式乙烯基联吡啶具有极好的拉曼散射信号,经常用做探针分子.利用密度泛函理论(DFT)理论,采用BP86,BPw91和B3LYP等方法,Ag原子使用赝式基组,H,C,N等原子使用6-31+ +G(d,p)基组,计算了反式乙烯基联吡啶与银配合物(t-BPE-Ag)的Raman光谱,并且利用势能分布(PED)计算结果对t-BPE分子Raman光谱和SERS谱进行了详细的归属,DFT理论得到结果说明根据DFT理论计算t-BPE-Ag配合物得到的Raman光谱与实验SERS谱基本一致,并且键连Ag原子越多,与实验值会更接近,t-BPE-Ag配合物HOMO与LUMO的能级差估计在449～912 nm范围内.     

A high-throughput search for direct methanol fuel cell anode electrocatalysts of type PtxBiyPbz

We used a high-throughput method to screen for direct methanol fuel cell anode electrocatalysts in the Pt-Bi-Pb system. Previous studies showed that PtBi and PtPb (both NiAs structure type) were active electrocatalysts for the oxidation of formic acid, but only PtPb was active in oxidizing methanol. We synthesized thin films with continuous composition spreads of the three elements by magnetron sputtering at deposition temperatures from ambient to 510 °C. A fluorescence method was then used to identify compositions that were active toward methanol oxidation. Only films deposited between temperatures of 160 and 400 °C showed electrocatalytic activity. The areas that were active for methanol oxidation showed predominantly the NiAs structure type according to XRD, with optimal activity for compositions near PtBi_0.01Pb_0.53.     

提高单层GeSe对H2O气体传感性能的第一性原理研究

采用第一性原理计算方法,通过在单层GeSe上施加双轴向应变、外加电场、掺Ag等途径来探索提高单层GeSe对H₂O分子传感性能的有效方法,并从微观角度阐明内在机理.计算结果表明,-1.0 V/?的外加电场能有效降低H₂O分子在单层GeSe的吸附能并使二者之间的电荷转移量增加11倍,显著提高了单层GeSe对H₂O分子的响应速度和敏感性.研究结果为进一步设计并制成二维GeSe基湿度传感器提供了理论依据.     

Effect of partonic "wind" on charm quark correlations in high-energy nuclear collisions

In high-energy collisions, massive heavy quarks are produced back to back initially and they are sensitive to early dynamical conditions. The strong collective partonic wind from the fast expanding quark-gluon plasma created in high-energy nuclear collisions modifies the correlation pattern significantly. While the hot and dense medium in collisions at the BNL Relativistic Heavy Ion Collider (sqrt[_s{NN}]=200 GeV) can only smear the initial back-to-back D_D correlation, a clear and strong near side D_D correlation is expected at the CERN Large Hadron Collider (sqrt[_s{NN}]=5500 GeV). This is considered as a signature for the strongly coupled quark-gluon plasma.     

Synthesis of Giant π-Extended Molecular Macrocyclic Rings as Finite Models of Carbon Nanotubes Displaying Enriched Size-Dependent Physical Properties

Bottom-up synthesis of π-extended macrocyclic carbon rings is promising for constructing length- and diameter-specific carbon nanotubes (CNTs). However, it is still a great challenge to realize size-controllable giant carbon macrocycles. Herein, a tunable synthesis of curved nanographene-based giant π-extended macrocyclic rings (CHBC[n]s; n=8, 6, 4), as finite models of armchair CNTs, is reported. Among them, CHBC[8] contains 336 all-carbon atoms and is the largest cyclic conjugated molecular CNT segment ever reported. CHBC[n]s were systematically characterized by various spectroscopic methods and applied in photoelectrochemical cells for the first time. This revealed that the proton chemical shifts, fluorescence, and electronic and photoelectrical properties of CHBC[n]s are highly dependent on the macrocycle diameter. The tunable bottom-up synthesis of giant macrocyclic rings could pave the way towards large π-extended diameter- and chirality-specific CNT segments.     

Regulating silver nanowire size enables efficient photoelectric conversion

The increasing demand for the state-of-the-art transparent conductive electrodes has received great interest in synthesizing silver nanowires(AgNWs) with a uniform diameter that exhibit excellent conductance, transparency, flexibility and mechanical ductility. Herein, we report the controllable synthesis of ultrathin AgNWs with high aspect ratio via a polyol-assisted process.The diameter of AgNWs can be continuously modulated from 20 to 80 nm by simply adjusting the aging time. The selfassembled films fabricated by using AgNWs with a diameter of 20 nm as building blocks enable an excellent performance and show a sheet resistance of ～30 Ω/sq and an optical transmittance of 94%. In addition, such nanowire-based conductive films can keep the excellent flexibility and resistance after bending 10,000 cycles. Similarly, the intelligent dimming films prepared by this AgNW films also have excellent flexibility and stability.     

Experimental and numerical study on instability structure of the supersonic mixing layer (Mc = 0.5)

The parameters of instability wave of supersonic mixing layer(Mc=0.5,M1=3.5/M2=1.4) are measured by flow visualization and calculated by means of two-dimensional direct numerical simulaitons of the compressible Navier-Stokes equations.In both cases of the mixing layer with harmonic disturbance or not,the comparative results indicate that the wavelength of the two-dimensional wave is equal to the vortex spacing in the streamwise direction because the difference between them is less than 1%.However,the measur...