Skin Constituents as Cosmetic Ingredients. Part II: A Study of Bio‐Mimetic Monoglycerides Behavior at the Squalene‐Water Interface by the “Pendant Drop” Method in a Dynamic Mode

This work aims at presenting the viscoelastic behavior of bio‐mimetic monoglycerides used as emulsifier in a mixture made of two non‐miscible liquids, squalene and water. The measurement of the interfacial tension, carried out by the “pendant drop” method in “dynamic” mode, made it possible to characterize these amphiphilic molecules according to the value of their elastic modulus, ?, as well as their relaxation time, τ_R.

The analysis of these parameters, as well as those developed in the previous publication [L. Blasco et al. (2006) Skin constituents as cosmetic ingredients. Part I: A Study of bio‐mimetic monoglyceride behavior at the squalene‐water interface by the “pendant drop” method in a static mode. J. Dispers. Sci. Technol., 27(6).] shows that the hydrocarbon chain structure, such as its length, the presence of one or more unsaturations, hydroxyl function, affects the behavior of surfactant molecules at the squalene/water interface.     

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

A mixed parallel scheme that combines message passing interface (MPI) and multithreading was implemented in the AutoDock Vina molecular docking program. The resulting program, named VinaLC, was tested on the petascale high performance computing (HPC) machines at Lawrence Livermore National Laboratory. To exploit the typical cluster‐type supercomputers, thousands of docking calculations were dispatched by the master process to run simultaneously on thousands of slave processes, where each docking calculation takes one slave process on one node, and within the node each docking calculation runs via multithreading on multiple CPU cores and shared memory. Input and output of the program and the data handling within the program were carefully designed to deal with large databases and ultimately achieve HPC on a large number of CPU cores. Parallel performance analysis of the VinaLC program shows that the code scales up to more than 15K CPUs with a very low overhead cost of 3.94%. One million flexible compound docking calculations took only 1.4 h to finish on about 15K CPUs. The docking accuracy of VinaLC has been validated against the DUD data set by the re‐docking of X‐ray ligands and an enrichment study, 64.4% of the top scoring poses have RMSD values under 2.0 Å. The program has been demonstrated to have good enrichment performance on 70% of the targets in the DUD data set. An analysis of the enrichment factors calculated at various percentages of the screening database indicates VinaLC has very good early recovery of actives. © 2013 Wiley Periodicals, Inc.     

Synthesis and mesomorphic investigation of calamitic liquid crystalline system ethyl-[4-(4′-decyloxy)benzoyloxy]-benzoate (4-EDBB): A temperature dependent micro-Raman study and DFT calculations

A new liquid crystalline material containing diester linking group ethyl-[4-(4′-decyloxy)benzoyloxy]-benzoate (4-EDBB) was synthesized. The phase transition temperatures were noted by differential scanning calorimetry (DSC), the texture pattern were observed by polarizing optical microscopy (POM) and temperature dependent Raman study was employed to observe the transitions as well as to understand the molecular rearrangement during phase transition. The transitions were observed with all the three techniques but the Raman signature of crystal → smectic A transition is many fold and more precise and accurate. The correlation between intermolecular interaction and phase behaviour has been discussed using temperature dependence Raman data of CH in-plane bending and CO stretching vibrations. With the help of DFT method the possible dimers of 4-EDBB were optimized and the rotational isomers were also investigated. There exists weak hydrogen bonds at room temperature, which breaks as the temperature is increased causing the CH in-plane bending to shift lower and CO stretching vibrations to shift higher. The discussion of the temperature dependent Raman data reveals that at crystal → smectic A transition as a result of intra-molecular rotation the molecules transform from trans- to cis- conformer.     

Next Generation Science Standards: A National Mixed‐Methods Study on Teacher Readiness

Next Generation Science Standards (NGSS) science and engineering practices are ways of eliciting the reasoning and applying foundational ideas in science. As research has revealed barriers to states and schools adopting the NGSS, this mixed‐methods study attempts to identify characteristics of professional development (PD) that will support NGSS adoption and to improve teacher readiness. In‐service science teachers from across the nation were targeted for the survey and responses represented 38 states. Research questions included: How motivated and prepared are in‐service 7–12 teachers to use NGSS science and engineering practices? What is the profile of 7–12 in‐service teachers who are motivated and feel prepared to use NGSS science and engineering practices? The study revealed that teachers identified engineering most frequently as a PD need to improve their NGSS readiness. High school teachers rated themselves as more prepared than middle school and all teachers who use Modeling Instruction expressed higher NGSS readiness. These findings and their specificity contribute to current knowledge, and can be utilized by districts in selecting PD to support teachers in preparing to implement the NGSS successfully.     

Thermal,Raman and dielectric study of 0.5K0.5Bi0.5TiO3–0.5PbTiO3 ceramics

The 0.5K_0.5Bi_0.5TiO₃–0.5PbTiO₃ ceramics were prepared by following a standard solid-state method. The Raman, thermal and dielectric properties of these ceramics were investigated. The X-ray measurements showed that samples have single perovskite-type structure with tetragonal symmetry. Dielectric study revealed that the dielectric behaviour of the investigated ceramics is rather of normal ferroelectrics with large thermal hysteresis. The transition temperature observed by means of differential scanning calorimetry measurements is in good agreement with that obtained from dielectric study.     

AMT在青铜器文物表面形成缓蚀膜的计算分析

利用密度泛函(DFT)、概念DFT、Electron Localization Function(ELF)和Fukui函数中的亲电反应函数及Multiwfn软件,在B3LYP/6-311+G(d,p)基组水平上研究了5-氨基-2-巯基-1,3,4-噻二唑[AMT(a)]及其同分异构体[AMT(b)]和四面体型配合物i Thiol-Cu-2AMT的几何构型和反应特性.通过计算研究发现,首先AMT(b)与青铜器表面的Cu2+形成平面型配合物i Thiol-Cu后再与AMT(b)相互作用,并最终形成不规则的四面体型i Thiol-Cu-2AMT.在i Thiol-Cu-2AMT中Cu19能与AMT(b)中的亲核性原子有效地结合,形成四面体结构后将Cu19离子保护起来,达到了保护青铜器不受腐蚀的目的;对i Thiol-Cu-2AMT结构中的活性位置分析及ELF拓扑研究后发现,在i Thiol-Cu-2AMT中N6、N15、S26和S35原子又可以与其它的Cu2+相互作用,逐步形成配位型聚合物保护膜[i Thiol-Cu-2AMT]n.     

氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质,计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系,得出在常温常压下B4结构是最稳定的结构,这与Yu 等人得的结果一致,且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa,同时,研究了B4结构在高压的弹性性质,发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

Numerical study on electrostatic potential distribution of large cylindrical oil tanks

This study carried out a numerical simulation of electrostatic potential distribution in the cylindrical oil tank, focusing on spatial distribution of electrostatic potential and the variation tendency of the potential in the filling operation. Electrostatic potential distribution of stationary oil was illustrated, and the relationship between the electrostatic potential distribution and some parameters of the tank and oil was analyzed as well. Dynamic electrostatic distribution was studied when charged oil is filling into the tank, and ESD prevention measures’ effects on electrostatic potential distribution were simulated. Finally, calculation results of two other types of oil tanks were presented in brief.     

水平螺旋管内超临界CO2冷却换热的数值模拟

采用RNG k-ε 湍流模型对超临界CO₂流体在内径为4 mm, 长度2000 mm, 节距为10 mm, 曲率为0.1的水平螺旋管内的冷却换热进行了数值模拟.研究了质量流量、热流量以及压力对换热系数的影响, 并和超临界CO₂在水平直管内的冷却换热进行了对比.研究结果表明, 超临界CO₂在水平螺旋管内流动产生的二次流强于水平直管内的二次流, 前者的换热系数大于后者; 换热系数随质量流量的增加而增大; 在似气体区, 换热系数随着热流量的增加而增大, 而在似液体区, 热流量对换热系数几乎没有影响; 换热系数峰值点随着压力的升高而下降, 并向高温区偏移.     

增殖剂球床载气体流动特性

增殖剂球床是聚变堆或混合堆产氚包层可选结构之一,准确把握增殖剂球床中载带气体的流动特性有助于提高对球床载氚过程的认识并优化包层设计。采用离散元程序PFC3D模拟增殖剂小球的填充行为,在球床内不同位置随机截取不同尺寸的控制体,利用布尔运算中的"差集"得到孔隙范围,建立孔隙分布的三维几何模型,进一步划分网格并用计算流体力学(CFD)方法求解,得出控制体上单位长度的压降以及单元体内的速度分布特征,计算结果发现载带气体速度分布与γ分布很类似,且只要选取恰当的控制体,通过计算流体力学方法可以较好地分析整个球床孔隙内流体的流动,有利于进一步研究载氚及相关过程。