Li-decorated graphyne as high-capacity hydrogen storage media: First-principles plane wave calculations

Taking into account the van der Waals correction, the characteristics of the Li-decorated graphyne as the hydrogen storage medium have been explored using first-principles plane wave calculations. We find that Li atom can be adsorbed not only over the center of large hexagon (H_L site) but also over the center of small hexagon (H_S site). For double-side Li decorations, there are 14H₂ molecules can be adsorbed on Li-decorated graphyne primitive cell with the adsorption energy of 0.19 eV/H₂. As a result, the hydrogen storage capacity of 13.0 wt% can be obtained. This suggests that the Li-decorated graphyne system can serve as a high-capacity hydrogen storage medium.     

Modified van Laar’s Equation and Its Application to VLE ofPolymer Solutions

The original van Laar‘s theory has been modified. The internal pressures of components and mixture are expressed by Prank‘s relation and the excess entropy for mixing of components is also considered. A new activity coefficient equation, which can be satisfactorily applied to polymer solutions, is obtained. The calculated results for the VLE of 179 polymer solutions show that the accuracy of fit is evidently superior to UNIQUAC equation.     

铝合金厢式半挂车有限元分析

以某铝合金厢式半挂车为分析对象,采用有限元法对厢式半挂车的车架强度和厢体刚度进行分析。结果表明:在水平弯曲和扭转工况下,车架应力低于材料的屈服极限,具有较强抵抗破坏的能力。使得厢体的永久变形满足法规要求,刚度满足设计需求,保证半挂车结构的使用可靠性。     

对物理化学考研中van der Waals方程及其应用考点的分析

对物理化学考研中van der Waals方程及其应用的考点进行深入分析,使考物理化学科目的考生能很好的理解和掌握此考点。     

牛Ⅱ型链球菌van B2蛋白的原核表达及纯化

目的原核表达并纯化牛Ⅱ型链球菌(Streptococcus bovis biotypeⅡ)van B2蛋白。方法采用PCR法从牛Ⅱ型链球菌基因组DNA中扩增van B2基因,克隆至原核表达载体pET-28a(+)中,构建重组表达质粒pET-28a-van B2,转化大肠杆菌Rossata(DE3),IPTG诱导表达。表达的重组蛋白经Ni柱亲和层析纯化后,进行SDS-PAGE及Westernblot分析。结果 PCR扩增获得597 bp的van B2基因片段;重组表达质粒pET-28a-van B2经双酶切及测序证明构建正确;表达的重组van B2蛋白相对分子质量约为29 000,主要以可溶性形式表达;纯化的重组蛋白纯度为70%,可被小鼠抗牛链球菌血清Ⅱ型多克隆抗体特异性识别。结论原核表达并纯化了牛Ⅱ型链球菌van B2蛋白,为van B2基因的耐药性研究奠定了物质基础。     

运用空腔效应选择煤衍生油提酚萃取剂

为缩小煤衍生油提酚萃取剂的筛选范围,减少试验次数,对富含酚类化合物的典型煤衍生油进行单体酚分析及中性油组分的定性分析,运用空腔效应和键能数据相结合的方法在众多有机溶剂中进行煤衍生油提酚萃取剂的筛选,通过计算得出萃取过程中消耗的能量,缩小筛选范围。结果表明,典型煤衍生油酚油馏分中酚类化合物主要以苯酚和甲酚等低级酚为主,中性油主要以茚和萘等单环或双环芳烃为主。烷烃和芳香烃类的惰性溶剂萃取时消耗能量-2~1 k J/mol,不适合作为煤衍生油提酚萃取剂。而醇类、羧酸类、醚类、酮类、胺类等与酚类化合物分子间存在氢键的溶剂萃取时消耗能量-80~20 k J/mol,初步筛选适合作为煤衍生油提酚萃取剂。醇类和羧酸类等分子内存在氢键的溶剂比醚类、酮类和胺类等分子间只存在范德华键的溶剂在萃取过程中需消耗更多的能量。     

Towards van der Waals Epitaxial Growth of GaAs on Si using a Graphene Buffer Layer

Van der Waals growth of GaAs on silicon using a two‐dimensional layered material, graphene, as a lattice mismatch/thermal expansion coefficient mismatch relieving buffer layer is presented. Two‐dimensional growth of GaAs thin films on graphene is a potential route towards heteroepitaxial integration of GaAs on silicon in the developing field of silicon photonics. Hetero‐layered GaAs is deposited by molecular beam epitaxy on graphene/silicon at growth temperatures ranging from 350 °C to 600 °C under a constant arsenic flux. Samples are characterized by plan‐view scanning electron microscopy, atomic force microscopy, Raman microscopy, and X‐ray diffraction. The low energy of the graphene surface and the GaAs/graphene interface is overcome through an optimized growth technique to obtain an atomically smooth low­ temperature GaAs nucleation layer. However, the low adsorption and migration energies of gallium and arsenic atoms on graphene result in cluster‐growth mode during crystallization of GaAs films at an elevated temperature. In this paper, we present the first example of an ultrasmooth morphology for GaAs films with a strong (111) oriented fiber‐texture on graphene/silicon using quasi van der Waals epitaxy, making it a remarkable step towards an eventual demonstration of the epitaxial growth of GaAs by this approach for heterogeneous integration.     

Epitaxy of Layered Orthorhombic SnS–SnSxSe(1−x) Core–Shell Heterostructures with Anisotropic Photoresponse

Vertical and in‐plane heterostructures based on van der Waals (vdW) crystals have drawn rapidly increasing attention owning to the extraordinary properties and significant application potential. However, current heterostructures are mainly limited to vdW crystals with a symmetrical hexagonal lattice, and the heterostructures made by asymmetric vdW crystals are rarely investigated at the moment. In this contribution, it is reported for the first time the synthesis of layered orthorhombic SnS–SnS_xSe_(1?x) core–shell heterostructures with well‐defined geometry via a two‐step thermal evaporation method. Structural characterization reveals that the heterostructures of SnS–SnS_xSe_(1?x) are in‐plane interconnected and vertically stacked, constructed by SnS_xSe_(1?x) shell heteroepitaxially growing on/around the pre‐synthesized SnS flake with an epitaxial relationship of (303)_SnS//(033)_SnSxSe(1?x), [010]_SnS//[100]_SnSxSe(1?x). On the basis of detailed morphology, structure and composition characterizations, a growth mechanism involving heteroepitaxial growth, atomic diffusion, as well as thermal thinning is proposed to illustrate the formation process of the heterostructures. In addition, a strong polarization‐dependent photoresponse is found on the device fabricated using the as‐prepared SnS?SnS_xSe_(1?x) core–shell heterostructure, enabling the potential use of the heterostructures as functional components for optoelectronic devices featured with anisotropy.     

Electric Field Tunable Interlayer Relaxation Process and Interlayer Coupling in WSe2/Graphene Heterostructures

Transition metal dichalcogenides van der Waals (vdWs) heterostructures present fascinating optical and electronic phenomena, and bear tremendous significance for electronic and optoelectronic applications. As the significant merits in vdWs heterostructures, the interlayer relaxation of excitons and interlayer coupling at the heterointerface reflect the dynamic behavior of charge transfer and the coupled electronic/structural characteristics, respectively, which may give rise to new physics induced by quantum coupling. In this work, upon tuning the photoluminescence (PL) properties of WSe₂/graphene and WSe₂/MoS₂/graphene heterostructures by virtue of electric field, it is demonstrated that the interlayer relaxation of excitons at the heterointerface in WSe₂/graphene, which is even stronger than that in MoS₂/graphene and WSe₂/MoS₂ , plays a dominant role in PL tuning in WSe₂/graphene, while the carrier population in WSe₂ induced by electric field has a minor contribution. In addition, it is discovered that the interlayer coupling between monolayer WSe₂ and graphene is enhanced under high electric field, which breaks the momentum conservation of first order Raman‐allowed phonons in graphene, yielding the enhanced Raman scattering of defects in graphene. The interplay between electric field and vdWs heterostructures may provide versatile approaches to tune the intrinsic electronic and optical properties of the heterostructures.     

Two-Dimensional d-Waves Superconductivity

We consider a two-dimensional (2D) Fermi liquid with attraction in the d channel. The critical temperature, the order parameter at T = 0 and the temperature dependence of the order parameter have been calculated analytically for a constant, an ^r-energy dependent, and a van Hove density of states.