Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation

Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single-layer diamond – diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull-out characteristics with the PVA/bilayer-graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp³ bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high-performance nanocomposites.     

Effect of heat loss on the syngas production by fuel-rich combustion in a divergent two-layer burner

The effect of heat loss on the syngas production from partial combustion of fuel-rich in a divergent two-layer burner is numerically studied using two-dimensional model with detailed kinetics GRI-Mech 1.2. Both the radiation and wall heat losses to the surrounding are considered in the computations. It is shown that two types heat losses have different effects on the syngas production. The radiation heat loss has significant effect on the syngas temperature and the syngas temperature is dropped as radiation heat loss is increased, but it has neglected effect on the reforming efficiency and methane conversion efficiency. The wall heat loss has a comprehensive effect on the syngas production. The wall heat loss not only reduces the conversion efficiency, but also significantly decreases the syngas temperature. The effect of wall heat loss becomes weak as the equivalence is increased. The reforming efficiency drops from 0.440 to 0.424 for equivalence ratio of 2 and mixture velocity of 0.17 m/s for the predictions between adiabatic wall and non-adiabatic conditions.     

Structural Basis for the Function of the C-Terminal Proton Release Pathway in the Calcium Pump

The calcium pump (sarco/endoplasmic reticulum Ca²⁺-ATPase, SERCA) plays a major role in calcium homeostasis in muscle cells by clearing cytosolic Ca²⁺ during muscle relaxation. Active Ca²⁺ transport by SERCA involves the structural transition from a low-Ca²⁺ affinity E2 state toward a high-Ca²⁺ affinity E1 state of the pump. This structural transition is accompanied by the countertransport of protons to stabilize the negative charge and maintain the structural integrity of the transport sites and partially compensate for the positive charges of the two Ca²⁺ ions passing through the membrane. X-ray crystallography studies have suggested that a hydrated pore located at the C-terminal domain of SERCA serves as a conduit for proton countertransport, but the existence and function of this pathway have not yet been fully characterized. We used atomistic simulations to demonstrate that in the protonated E2 state and the absence of initially bound water molecules, the C-terminal pore becomes hydrated in the nanosecond timescale. Hydration of the C-terminal pore is accompanied by the formation of water wires that connect the transport sites with the cytosol. Water wires are known as ubiquitous proton-transport devices in biological systems, thus supporting the notion that the C-terminal domain serves as a conduit for proton release. Additional simulations showed that the release of a single proton from the transport sites induces bending of transmembrane helix M5 and the interaction between residues Arg762 and Ser915. These structural changes create a physical barrier against full hydration of the pore and prevent the formation of hydrogen-bonded water wires once proton transport has occurred through this pore. Together, these findings support the notion that the C-terminal proton release pathway is a functional element of SERCA and also provide a mechanistic model for its operation in the catalytic cycle of the pump.     

一种新型地雷战斗部的数值模拟研究

针对地雷的毁伤目标和特性,提出一种新颖的多棱柱状药型罩结构,其可看作由八个楔形罩对称排列相邻连接而成。应用非线性有限元软件完成了爆炸载荷下多棱柱状药型罩形成射流过程的数值模拟,结果表明新型药型罩结构能够实现预期设想,形成一股汇聚射流。研究结果为地雷战斗部研究提供了一种新的选择。     

基于乙酰胆碱酯酶和氧化应激研究海胆酮对阿尔茨海默症的作用机制

海胆酮是一种酮式类胡萝卜素，主要从海胆及藻类等海洋生物中提取。本文研究海胆酮对乙酰胆碱酯酶（acetylcholinesterase，AChE）的抑制作用，应用酶动力学、荧光光谱、圆二色光谱和分子对接技术研究海胆酮对AChE的抑制机理，并用淀粉样β蛋白片段25～35（amyloid beta-peptide 25-35，Aβ25-35）诱导大鼠肾上腺嗜铬细胞瘤细胞（PC12细胞）建立阿尔茨海默症（Alzheimer’s disease，AD）模型，研究海胆酮对AD细胞模型氧化应激损伤的作用。结果表明，海胆酮有很强的AChE抑制活性，其半抑制质量浓度为（16.29±0.97）μg/mL，抑制常数Ki为3.82 μg/mL，表现为竞争性抑制；海胆酮可诱导AChE二级结构改变，更容易与AChE活性中心氨基酸Ser200、His440、Trp84和Tyr121结合，阻碍底物碘代硫代乙酰胆碱（acetylthiocholine iodide，ATCI）与酶结合，从而引起酶活力降低。海胆酮能有效抑制Aβ25-35诱导PC12细胞的AChE活力，降低丙二醛含量，增加超氧化物歧化酶、过氧化氢酶和谷胱甘肽过氧化物酶活力，减轻Aβ25-35诱导的PC12细胞氧化应激损伤。本研究基于AChE和氧化应激阐明了海胆酮对AD的潜在作用机制，为海胆酮在功能食品、生物医药等领域的应用提供了数据支持和理论根据。     

综采工作面巷道内瓦斯分布规律研究

为了研究综采工作面巷道内瓦斯运移规律，摸清瓦斯流动的状态，采用理论分析、数值模拟和现场试验相结合的方法，理论分析得到了工作面风流特性及瓦斯运移规律，数值模拟得到了瓦斯异常释放后工作面瓦斯浓度分布变化情况及工作面正常工作瓦斯浓度分布，然后进行现场试验，试验结果和数值模拟结果相似。研究为工作面瓦斯治理提供了技术支持。     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

陕北沙漠区浅埋厚煤层开采潜水位及生态响应

煤炭开采造成上覆岩层破裂、移动，破坏了矿区含（隔）水层结构，改变了地表水及地下水循环演化状态，对浅表层生态环境造成严重影响，引发一系列环境地质问题。为深入研究沙漠地区厚煤层开采给潜水位及生态环境造成的影响，以毛乌素沙漠金鸡滩矿为例，对水文地质条件进行了研究，采用数值模拟的方法，模拟了沙漠区厚煤层开采潜水位的变化，并通过采动潜水位监测数据验证了预测结果。调查分析了研究区及周边地表生态环境现状，预测采后潜水位基本满足植物生长需求，对生态环境影响不大。     

基于现场监测与数值模拟的浅层采空区稳定性分析

隐患采空区是目前影响露天开采矿山安全生产的主要危害源之一。随着台阶开采的不断剥离,露天开采境界内各台阶与地下空区群的隔离层厚度越来越薄,随时有可能发生采空区顶板坍塌事故。考虑到露天矿采空区地质赋存条件和围岩稳固性等特征,以弓长岭露天铁矿浅层采空区为工程背景,运用现场监测和数值模拟相结合的手段综合分析了浅层采空区的稳定性。将液体静力水准地表沉降监测系统的监测数据与FLAC数值模拟结果对比,调整蠕变参数使得数值模拟的蠕变速率与现场监测结果一致,而后据此进行未来结果的预测。最终根据地表沉降数据确定的蠕变参数取值为A=1.0×10^-12、m=1.75、n=0.35。研究表明:静力水准测点地表最大沉降位移为-9.8 mm,蠕变计算结果顶板最大垂直位移约20.4 mm,应力最大值约25 MPa,综合分析显示该采空区较稳定。上述研究提供了一种基于采空区现场监测数据的数值模拟蠕变分析方法,可为类似矿山采空区稳定性分析提供借鉴。     

基于粒子群优化算法的五自由度机械臂轨迹规划

为了让机械臂的工作时间达到最优,以自主研发的抛光机器人样机为研究对象,针对手表表壳表耳部分的抛光过程,提出PSO算法对五自由度机械臂轨迹规划进行优化,并通过MATLAB软件进行机械臂的仿真与分析。仿真结果表明,基于PSO算法的轨迹规划使机械臂在工作过程中加加速度不会产生突变,运动轨迹精度高,机械臂工作时间达到最优。