Exploration of Entropy Pair Functional Theory

Evaluation of the entropy from molecular dynamics (MD) simulation remains an outstanding challenge. The standard approach requires thermodynamic integration across a series of simulations. Recent work Nicholson et al. demonstrated the ability to construct a functional that returns excess entropy, based on the pair correlation function (PCF); it was capable of providing, with acceptable accuracy, the absolute excess entropy of iron simulated with a pair potential in both fluid and crystalline states. In this work, the general applicability of the Entropy Pair Functional Theory (EPFT) approach is explored by applying it to three many-body interaction potentials. These potentials are state of the art for large scale models for the three materials in this study: Fe modelled with a modified embedded atom method (MEAM) potential, Cu modelled with an MEAM and Si modelled with a Tersoff potential. We demonstrate the robust nature of EPFT in determining excess entropy for diverse systems with many-body interactions. These are steps toward a universal Entropy Pair Functional, EPF, that can be applied with confidence to determine the entropy associated with sophisticated optimized potentials and first principles simulations of liquids, crystals, engineered structures, and defects.     

硅基薄膜电极充放电过程应力演化解析解研究

为了研究硅电极在充放电过程中的应力演化,在忽略弹性变形的情况下提出了一个考虑粘塑性的简化力学模型,分别导出了出现相分离和不出现相分离时薄膜电极内应力场的解析解,该模型的计算结果与现有的实验结果相吻合.计算结果表明,当存在相分离时,电极中的应力取决于薄膜电极的厚度和充电速率的乘积;在未出现相分离现象时,应力仅取决于充电速率.这个解析形式的力学模型对于锂离子电池电极材料的设计有着重要的指导意义.     

Influence and Characterization of Acidity on Fine Silicon Powder Immobilized Photocatalyst

TiO2 photocatalyst was supported with tetrabutyl titanate sol as precursor and fine silicon powder obtained from ferroalloys factory as carder to discuss the influence of pH value of gel precursor on microstructure and activity of photocatalyst in the process of synthesizing nano-TiO2 by using sol-gel method, the purpose of which is to provide fundamental data for the recycle of photocatalytic material. Under the irradiation of ultraviolet light, the photocatalytic degradation rate of methyl orange solution was used to characterize the photocatalytic activity of the sample. The specific surface area of the sample was tested by N2 desorption method, crystal form of TiO2 was analyzed by X-ray powder diffraction, and the microtopography of the sample was observed by scanning electron microscopy. The experimental results showed that the acidity of gel precursor could greatly affect the specific surface area and photocatalytic activity of the photocatalyst, and the optimum pH value of the precursor was determined as 2.0, and at this time the specific surface area of photocatalyst could reach 34.0 m^2/g. In the sample, the proporticn of anatase to rutile is 7：3, which makes l0 mg·L^-1 methyl orange solution fade after irradiation by 15W ultraviolet light for 24 h, and the degradation rate might be up to 98.1%.     

Electrodeposition of Molybdenum Disulfide (MoS2) Nanoparticles on Monocrystalline Silicon

Molybdenum disulfide (MoS₂) has attracted great attention for its unique chemical and physical properties. The applications of this transition metal dichalcogenide (TMDC) range from supercapacitors to dye-sensitized solar cells, Li-ion batteries and catalysis. This work opens new routes toward the use of electrodeposition as an easy, scalable and cost-effective technique to perform the coupling of Si with molybdenum disulfide. MoS₂ deposits were obtained on n-Si (100) electrodes by electrochemical deposition protocols working at room temperature and pressure, as opposed to the traditional vacuum-based techniques. The samples were characterized by X-ray Photoelectron Spectroscopy (XPS), Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM) and Rutherford Back Scattering (RBS).     

Development of Ultrahigh Permeance Hollow Fiber Membranes via Simple Surface Coating for CO2/CH4 Separation

Most researchers focused on developing highly selective membranes for CO₂/CH₄ separation, but their developed membranes often suffered from low permeance. In this present work, we aimed to develop an ultrahigh permeance membrane using a simple coating technique to overcome the trade-off between membrane permeance and selectivity. A commercial silicone membrane with superior permeance but low CO₂/CH₄ selectivity (in the range of 2–3) was selected as the host for surface modification. Our results revealed that out of the three silane agents tested, only tetraethyl orthosilicate (TEOS) improved the control membrane’s permeance and selectivity. This can be due to its short structural chain and better compatibility with the silicone substrate. Further investigation revealed that higher CO₂ permeance and selectivity could be attained by coating the membrane with two layers of TEOS. The surface integrity of the TEOS-coated membrane was further improved when an additional polyether block amide (Pebax) layer was established atop the TEOS layer. This additional layer sealed the pin holes of the TEOS layer and enhanced the resultant membrane’s performance, achieving CO₂/CH₄ selectivity of ~19 at CO₂ permeance of ~2.3 × 10⁵ barrer. This performance placed our developed membrane to surpass the 2008 Robeson Upper Boundary.     

Hybrid Platforms of Silicon Nanowires and Carbon Nanotubes in an Ionic Liquid Bucky Gel

Silicon nanowires (NWs) are appealing building blocks for low-cost novel concept devices with improved performances. In this research paper, we realized a hybrid platform combining an array of vertically oriented Si NWs with different types of bucky gels, obtained from carbon nanotubes (CNT) dispersed into an ionic liquid (IL) matrix. Three types of CNT bucky gels were obtained from imidazolium-based ionic liquids (BMIM-I, BIMI-BF₄, and BMIM-Tf₂N) and semiconductive CNTs, whose structural and optical responses to the hybrid platforms were analyzed and compared. We investigated the electrical response of the IL-CNT/NW hybrid junctions in dark and under illumination for each platform and its correlation to the ionic liquid characteristics and charge mobility. The reported results confirm the attractiveness of such IL-CNT/NW hybrid platforms as novel light-responsive materials for photovoltaic applications. In particular, our best performing cell reported a short-circuit current density of 5.6 mA/cm² and an open-circuit voltage of 0.53 V.     

CO2连续激光对单晶硅电池的辐照效应

研究了CO2激光对单晶硅太阳能电池的辐照效应,并对其损伤机理进行了分析。在激光功率密度较低而不能使电池产生物理损伤时,电池的性能会因在被辐照过程中温度的升高而产生暂时性降低;当激光功率密度高到使电池产生物理损伤时,电池的输出性能便产生永久下降。通过对比激光辐照前后电池伏安特性曲线和输出功率曲线的变化情况,结合对损伤形貌的分析,表明：当电池被物理损伤之后,电池的性能会出现大幅度下降,硅PN结的严重烧蚀破坏是主要原因。     

半导体硅熔体电导率的间接测量

本文通过在磁场下测定硅熔体的粘度,根据ηeff=(μBb)2σ关系式,间接计算出硅熔体的电导率.其结果与用其他方法测试的数值吻合.用电子导电、离子导电的变化,解释了硅熔体在1420～1690℃范围电导率的变化,研究结果对指导大直径硅单晶生长具有实际意义.     

硅基波导慢光器件及其应用

硅基波导慢光器件是构建全光智能互连和实时高速测控等下一代信息技术的关键器件,在光通信和光信息处理等诸多领域具有显著的技术优势和巨大的应用潜力.随着器件结构的不断创新以及微电子制造技术的不断升级换代,硅基波导慢光器件愈来愈走向实用化.文章介绍了慢光的基本原理,概述了当前国内外硅基波导慢光器件的研究进展,着重分析了基于微环谐振腔的硅基波导慢光器件,并指出了它在具体应用领域中的发展前景.     

二氧化硅气凝胶微球制备技术

采用悬浊液成球技术制备低密度二氧化硅气凝胶微球,介绍了TEOS的水解、缩聚过程,主要论述了悬浊液成球技术、密度匹配技术、老化时间对微球性能,特别是收缩对微球密度的影响。实验制备了密度分别为70,100,150,200mg/cm3四种小球,结果表明：熟化时间取6d,制得的微球直径为0.1~2mm,密度为50~500mg/cm3,非球形参数为1.8%。