Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations

Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS₃) using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid Hartree–Fock-DFT B3LYP functional. Our calculations reproduce correctly the IMT at ∼15 GPa, which is accompanied by a reduction of the unit cell volume and of the vdW gap. We found from the detailed analysis of the projected density of states that the 3p states of phosphorus atoms contribute significantly at the bottom of the conduction band. As a result, the collapse of the band gap occurs due to changes in the electronic structure of FePS₃ induced by relative displacements of phosphorus or sulfur atoms along the c-axis direction under pressure.     

Needle-free electrospinning of nanofibrillated cellulose and graphene nanoplatelets based sustainable poly (butylene succinate) nanofibers

Sustainable materials have slowly overtaken the nanofiber research field while the tailoring of their properties and the upscaling for industrial production are some of the major challenges. We report preparation of nanofibers that are bio-based and biodegradable prepared from poly (butylene succinate) (PBS) with the incorporation of nanofibrillated cellulose (NFC) and graphene nanoplatelets (GN). NFC and GN were combined as hybrid filler, which led to the improved morphological structure for electrospun nanofibers. A needleless approach was used for solution electrospinning fabrication of nanofiber mesh structures to promote application scalability. The polymer crystallization process was examined by differential scanning calorimetry (DSC), the thermal stability was evaluated by thermal gravimetric analysis (TGA), while the extensive investigation of the nanofibers structure was carried out with scanning electron microscopy (SEM) and atomic force microscopy (AFM). NFC and GN loadings were 0.5 and 1.0 wt %; while poly (ethylene glycol) (PEG) was employed as a compatibilizer to enhance fillers’ interaction within the polymer matrix. The interactions in the interface of the fillers and matrix components were studied by FTIR and Raman spectroscopies. The hybrid filler approach proved to be most suitable for consistent and high-quality nanofiber production. The obtained dense mesh-based structures could have foreseeable potential application in biomedical field like scaffolds for the tissue and bone recovery, while other applications could focus on filtration technologies and smart sensors.     

Study of the nanostructure of γ‐irradiated high‐density polyethylene/carbon black composite and its durability as geomembrane

The degradation of the nearby generation of high‐density polyethylene (HDPE) loaded with 2.5% of carbon black (CB) content (ie, HDPE/CB composites) is studied experimentally with the end goal of radiation safety applications. The impact of various γ‐irradiation doses in the air on the nanostructure of free volume and durability has been researched. The free volume was evaluated utilizing the positron annihilation lifetime (PAL) technique while the durability was contemplated by measuring the mechanical properties such as strain, elongation at break, and tear resistance. The electrical conductivity was explored to demonstrate the impact of the irradiation dose on the conductivity of the samples. Surface morphology studies using a scanning electron microscope (SEM) showed the surface fracture of HDPE/CB composites for unirradiated and irradiated samples. The surface roughness of the HDPE/CB GMs increases with increasing the irradiation dose. Among various uses of HDPE/CB composites, sheets are liners of dumps used to dispose of interim storage for Low and Medium Level Waste of NORMs and TENORMs. HDPE Geomembrane liners proved its utilization from the results of present research of electrical, mechanical tests, and SEM morphology to have the required resistance to weather conditions.     

HTML5一下一代Web开发标准的核心技术探讨

通过实例介绍了HTML5的新特性和技术,分析HTML5与现有主流技术的关系,并指出HTML5技术的局限性及发展前景,以给用户提供丰富、便捷的Web应用平台．     

分形数集自相似新异类型

按照集合特征把分形自相似划分为4类,以前分形数集中出现的自相似可归为第Ⅰ、Ⅱ、Ⅲ类,未见第Ⅳ类.发现一种新的三元数集,具有Ⅳ类自相似性.数集整体外观像3叶片叶轮,叶边有序排列着无数芽枝.芽枝上结有两种不同形状的自相似子集,结在枝梢段的子集具有全集形,结在枝干段的子集具有Mandelbrot集形,呈现一棵树结两种果的现象.两种子集各带有自己的自相似后代,自相似传递方式迥异.Mandelbrot集形子集的后代都是Mandelbrot集形:全集形子集的后代也分两种形,像全集那样遵循枝干段与枝梢段不同的规则.芽枝干梢两段有可辨的交接处,却是无穷精致的极限点.比较多种分形数集的运算规则和形象,得出数算规则小差别可以导致数集形态和自相似特性大差别的结论,也推测分形数集或有自相似的趋向性.文中给出了该三元数集的定义、样集参数和空间位置,附图21幅展示了整体三维形象、两种子集的剖面形态以及局部复杂的自相似结构.     

MFI-type zeolite membrane on hollow fiber substrate for hydrogen separation

High performance MFI-type zeolite membranes on the outer surface of α-Al 2 O 3 hollow fibers were synthesized by secondary growth method using pure silica sol without an organic template. X-ray diffraction was used to characterize the phase structure of both the seed layer and zeolite membrane. The morphologies of the seed layer and zeolite membrane were examined by scanning electron microscopy. The zeolite membrane achieved an extraordinary H 2 /CO 2 separation factor of 10 with a high H 2 permeance of 5.56 10 -7 mol m -2 s -1 Pa -1 at 723 K.     

Angular dependent NEXAFS study of the molecular orientation of PTCDA multilayers on Au （111） surface

The molecular orientation of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) multilayers adsorbed on Au (111) surface has been investigated using angular dependent O K-edge near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The significant angular dependence of important resonant structures (π* and σ*) reveals that PTCDA molecules adopt an ordered geometry on the substrate surface. The average tilt angle of the PTCDA molecular planes is 27°±10° from the Au (111) surface.     

Preparation of three-dimensionally ordered macroporous perovskite materials

In this paper,we use La0.8Sr0.2MnO3 and La0.7Ca0.2Sr0.1MnO3 as examples to demonstrate a preparation method for threedimensionally ordered macroporous(3DOM) perovskite thermochromic materials.Polystyrene spheres with an average diameter of 220 nm were self-assembled into a three-dimensionally ordered colloidal crystal template.A mixed metal nitrate solution prepared using La(NO3) 3·6H2O,Ca(NO3) 2·4H2O,Sr(NO3) 2,Mn(CH3COO) 2·4H2O and an ethanol precursor was used to fill the interstitial voids of the polystyrene colloidal crystal templates.3DOM La0.8Sr0.2MnO3 and La0.7Ca0.2Sr0.1MnO3 materials were then obtained after the sphere templates were removed via drying and calcination.The results show that the framework of the 3DOM materials can have different thicknesses and pore shrinkage rates by varying the filling times.In addition,the Curie temperatures of the 3DOM and bulk La0.8Sr0.2MnO3 materials can be varied by altering the preparation method.     

3GPP-LTE系统下行链路S-SCH检测算法的低复杂度实现

小区搜索是3GPP-LTE移动通信系统中的重要过程,研究了此过程中下行链路辅同步信道（S-SCH）的检测问题,指出了接收机在采用最大似然序列检测（MLSD）算法进行S-SCH检测时,具有较高的计算复杂度.给出了一种基于MLSD准则S-SCH检测算法的低复杂度实现方法,利用S-SCH序列的结构特点,缩小候选S-SCH序列...     

均匀沉淀（尿素水解）法合成CO32-型MgAl-LDH

采用均匀沉淀法(尿素水解法)合成了高结晶度的CO32-型MgAl-LDH,探索了温度和时间对产物的影响.研究发现,n(Mg)/n(Al)进料比为2时,较低反应温度(如100℃)下很难得到n(Mg)/n(Al)=2的LDH.这可能与Mg(OH)2溶解度较高,Mg2+难以与Al3+一同沉淀有关.为提高产物n(Mg)/n(Al),我们采用提高n(Mg)/n(Al)投料比(如3∶1,4∶1,5∶1)的方法.研究发现,反应时间较短时,可得较纯的LDH相,但产物的n(Mg)/n(Al)远低于进料比;若反应时间延长,会出现水菱镁矿(hydromagnesite)和菱镁矿(magnesite,MgCO3)的杂相.由此推断,为得到高n(Mg)/n(Al)的LDH,不能单纯增加n(Mg)/n(Al)进料比,其他条件如尿素浓度,尤其是反应温度等也需改变.