GPU-accelerated atom and dynamic bond visualization using hyperballs: a unified algorithm for balls, sticks, and hyperboloids

Ray casting on graphics processing units (GPUs) opens new possibilities for molecular visualization. We describe the implementation and calculation of diverse molecular representations such as licorice, ball-and-stick, space-filling van der Waals spheres, and approximated solvent-accessible surfaces using GPUs. We introduce HyperBalls, an improved ball-and-stick representation replacing tubes, linking the atom spheres by hyperboloids that can smoothly connect them. This type of depiction is particularly useful to represent dynamic phenomena, such as the evolution of noncovalent bonds. It is furthermore well suited to represent coarse-grained models and spring networks. All these representations can be defined by a single general algebraic equation that is adapted for the ray-casting technique and is well suited for execution on the GPU. Using GPU capabilities, this implementation can routinely, accurately, and interactively render molecules ranging from a few atoms up to huge macromolecular assemblies with more than 500,000 particles. In simple cases, based only on spheres, we have been able to display up to two million atoms smoothly.     

ZrOCl2掺杂的磷硅酸盐凝胶的机械化学合成

纯磷硅酸盐干凝胶在潮湿环境下存放会使磷酸从中析出,导致其质子电导率显著下降。为此,人们通常采用化学改性处理的方式以解决其化学耐久性差的问题。利用ZrOCl2.8H2O通过溶胶凝胶法对磷硅酸盐进行掺杂,我们发现掺杂量为0.97%时,所得凝胶的质子电导率最高。基于此,本文利用高能球磨技术研究了磷硅酸盐凝胶的ZrOCl2掺杂。研究结果表明:机械研磨能够提高原料混合物的质子电导率,当研磨时间为10 h时,所得材料的质子电导率最大,σ130=2.4 S·m-1。这一数值与利用溶胶-凝胶法制备的同样化学成分的样品相同。但前者的质子传导激活能高于后者,造成这一差别的主要原因是两者内部的组织结构存在一定差别。31P NMR(Nuclear Magnetic Resonance核磁共振)谱测试结果表明:机械研磨处理的样品(尤其MM10 h)化学耐久性较好。     

38CrSi高强度钢端铣铣削力系数实验研究

建立了端铣动态铣削力模型和铣削力系数经验模型,进行了38CrSi高强度钢端铣实验,采用偏最小二乘法对铣削力系数经验模型系数进行辨识,分析了切削参数及其互交作用对铣削力系数的影响变化规律.实验结果表明:在选定的实验范围内,铣削力模型和铣削力系数经验模型均具有较高的精度;每齿进给量对铣削力系数影响最显著,轴向切削深度次之,切削速度影响最小;切削参数之间的交互作用可以忽略.     

灵武煤制水煤浆级配技术研究

在提出间隙级配模型的基础上,用QQ4A／B轻型球磨机和PSI-200拍击式标准振筛机,分析了煤料粒度为0．1～1．0,0．3～1．25mm,m（钢珠）：m（煤）=8：1～12：1,研磨罐转速为90～110r／min,研磨时间为15-60min条件下,钢珠添加种类对研磨效率的影响;并用DV-1＋PR0黏度计测试了浆体黏度．结果表明,用直径间隙法可以获得较高浓度的水煤浆,其中钢珠添加种类为R1：R2：R3=1：0．414：0．291模式下水煤浆浓度较大．     

基于可编程多轴控制器的电火花铣削伺服轨迹生成及控制方法

针对电火花铣削（EDM）加工过程中,要求控制系统具有能够根据加工间隙状态实时调整轨迹运动速度的功能以及特有的短路时按照原轨迹快速回退的功能,基于PC上位机和可编程多轴控制器（PMAC）构建了EDM数控系统,并按照实时性要求分配任务的执行. 提出使用正、反向2个运动程序结合后台PLC （Programmable Logic Controller）程序进行加工的方法,实现了加工过程中高效、精确的短路回退运动.利用PMAC时基功能,使工具电极的运动速度随加工间隙状态的变化而调整.轨迹运动方向和运动速度的改变完全由PMAC完成,减轻了上位PC机的运算负担,提高了加工的实时性.给出了三维型腔的加工实例.     

球赛对大学生球迷认知发展的积极影响之二——审美情趣和审美能力的影响分析

通过各类球赛对大学生球迷审美情趣和审美能力的积极影响研究与分析,球赛对不同年级的大学生球迷和不同年级的男大学生球迷的影响差异具高度显著性,与兴趣广泛且多样化、参与活动较多、对新鲜事物接受较快、与外界事物的影响有密切关系。球赛中生动可感的人体形象、优美的技术动作和运动员的精神之美,可使大学生球迷美化学习生活,净化心灵,提...     

高能球磨制备MgxTi100-x合金的微观组织及储氢性能

应用振动高能球磨机械合金化方法制备MgxTi100-x(x=35,50,65,80)系列合金,采用XRD、SEM、TEM以及吸放氢测试等手段分析研究Mg含量与球磨时间对MgxTi100-x球磨产物微观组织演化规律、相结构和吸氢行为的影响.结果表明:在相同球磨时间(20 h)下,球磨合金MgxTi100-x微观组织的相组...     

Ball launched against an inclined plane – an example of using recurrent sequences in school physics

This note gives the solution to the motion of a perfectly hard ball that was launched against a perfectly hard inclined plane. The solution comprises recurrent formulas that give the parts of the trajectory between the impacts, which are parabolas. In the upward part of the motion, the parabolas become higher and narrower, in the downward part they become lower and wider. Using an interactive spreadsheet model, the law of energy conservation is verified, and the effect of inputs on the shape of the trajectory is examined. Two special cases of the motion are of particular interest when the upward and downward parts of the trajectory merge into one. The solution illustrates the use of recurrent sequences in physics, and computer investigation into a dynamic physical system.     

Heat-Treated Titanium Balls for the Mitigation of Mineral Fouling in Heat Exchangers

The present study investigated the feasibility of a physical water treatment (PWT) concept using heat-treated titanium balls for the mitigation of mineral fouling in heat exchangers. A concentric tube heat exchanger in a counter-flow set-up served as the test section, where three different velocities (i.e., 0.3, 0.5, 0.8 m/s) were used for the fouling tests. The results showed that for the PWT cases fouling resistances were 24–30% lower than those for the untreated cases, depending on the flow velocity and the electrical conductivity of water. The SEM photographs of the fouling deposits in the PWT cases revealed a soft form of scale that could easily be removed by the shear forces produced by the flow in the heat exchanger. Furthermore, the PWT case produced more particles in bulk water by approximately 35% than the untreated case, supporting the bulk precipitation hypothesis for the PWT.