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。     

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。     

Finite element optimization of sample geometry for measuring the torsional shear strength of glass/metal joints

Assessment of mechanical properties of glass/metal joints is a challenging process, especially when the application relevant conditions of the joints have to be considered in the test design. In this study, a finite element method (FEM) is implemented to analyze a torsional shear strength test designed for glass-ceramic/steel joints aiming towards solid oxide fuel/electrolysis cells application. Deviations from axial symmetry of the square flanges (ends) of respective hourglass-shaped specimens and also supporting and loading sockets of the test set-up are included in the model to simulate conditions close to reality. Undesirable tensile stress and also shear stress concentration appear at the outer edge of glass-ceramic layers, which are less for the hollow-full specimen. The simulation results show that for a specimen with either 9 mm thick square- or 6 mm thick triangular-flanges, locally enhanced tensile stresses almost disappear, resulting in a symmetric shear stress distribution. The difference between the analytically derived nominal shear strength and the real critical shear stress derived via simulation reduces with decreasing the fracture torque.     

水平岩层软弱基座危岩体演化过程研究

以重庆市甄子岩29号危岩体为研究对象，基于现场调查和分析解剖，建立UDEC离散元数值计算模型，对其演化变形过程进行模拟分析。研究表明，在巨大的自重作用下，由于基座岩体岩质软，岩体较破碎，且基座外侧为直立的陡崖，具有完整的临空面，从而使基座岩体易发生压缩流变及剪切流变，进而使危岩体存在滑移垮塌的危险。     

蛋类礼盒包装结构的缓冲性能研究

目的研究蛋类礼盒包装结构的缓冲性能。方法以蛋类尺寸为基础,建立可发性聚乙烯(expandable polyethylene. EPE)缓冲单元结构和组合结构,进行静态仿真分析和实验验证,比较结构在形状、叠合层数、组合形式等参数变化时的载荷与位移。结果结构层数变化相同时,单元结构的极限载荷从143N增加到236 N,组合结构的极限载荷从224 N增加到476 N,均呈近线性增长。结论蛋类礼盒包装中,组合结构的承载能力优于单元结构,通过单元结构的组合,可满足不同蛋类的包装要求。