Ab-initio molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.

     

Structural effects of multiple-bonds on aggregating tendencies of long-chain esters

The kinetics of the hydrolysis of p-nitrophenyl esters of three types of single-chain carboxylic acids, namely, saturated, olefinic and acetylenic, was investigated in two aquiorgano binary solvent systems, DMSO-H₂O and dioxane (DX)-H₂O. The ester probes used are: octanoic (C8), dodecanoic (C12) , stearic (C18) , oleic (C18-ol) , elaidic (C18-el ) and stearolic (C18-st). The order of measured CAgC values is: C18-ol>C18-el>C18>C18-st, whereas the order of decreasing magnitude of the observed hydrolytic rate constants of the monomeric species (k_m) is: C18>C18-el>C18-ol> C18-st. These rather unanticipated results are discussed.     

Sharp condition of global existence for second-order derivative nonlinear Schrödinger equations in two space dimensions

This paper discusses a class of second-order derivative nonlinear Schrödinger equations which are used to describe the upper-hybrid oscillation propagation. By establishing a variational problem, applying the potential well argument and the concavity method, we prove that there exists a sharp condition for global existence and blow-up of the solutions to the nonlinear Schrödinger equation. In addition, we also answer the question: how small are the initial data, the global solutions exist?     

超软X射线流气式正比计数管

介绍了一种用于测量183～933eV超软X射线的圆柱形、侧窗式、流气式正比计数管,工作气体是0.11MPa的P-10气体或氦气-丙烷混合气体。计数管内径为φ25mm,直径为φ0.3mm的入射窗是由厚度80～90μgcm~2聚乙烯甲醛制成的。该计数管的特点:(1)薄窗,对软X射线透过率高。(2)流气式,工作寿命长。(3)能量分辨率好。(4)计数率高(1×10~(14)个/s)。(5)可测能区宽(0.183～10keV)。(6)可以方便更换窗膜材料、厚度及窗口直径。近几年来该计数管已经为高强度低能X光源提供较好监测。     

Bager第五图的完善

１９８９年发表的Ｂａｇｅｒ第五图，包含关于三角形元素的３５个二次规范画数之间的５１个不等式通过细致的分析，本文给出了其中遗漏的１２个基本不等式     

On regularity of a weak solution to the Navier–Stokes equation with generalized impermeability boundary conditions

We consider the 3D Navier–Stokes equation with generalized impermeability boundary conditions. As auxiliary results, we prove the local in time existence of a strong solution (‘strong’ in a limited sense) and a theorem on structure. Then, taking advantage of the boundary conditions, we formulate sufficient conditions for regularity up to the boundary of a weak solution by means of requirements on one of the eigenvalues of the rate of deformation tensor. Finally, we apply these general results to the case of an axially symmetric flow with zero angular velocity.     

SiO2-羟基表面上金属原子的第一性原理研究

采用第一性原理方法研究了SiO2-羟基表面上几种金属原子的吸附性质,发现In和Ga在SiO2-羟基表面上的结合很弱,而Fe,Co,Ni在该表面上与Si,O形成强的化学键.等势能面和扩散势垒计算表明In(Ga)的扩散激活能只有0.1-0.3 eV,表明这两种原子容易在表面上扩散.这些结果可以定性地解释纳米合成中的一些实验现象.     

Preparation of antimicrobial poly(vinyl alcohol) nanofibers containing silver nanoparticles

Polyvinyl alcohol (PVA) nanofibers containing Ag nanoparticles were prepared by electrospinning PVA/silver nitrate (AgNO₃) aqueous solutions, followed by short heat treatment, and their antimicrobial activity was investigated for wound dressing applications. Since PVA is a water soluble and biocompatible polymer, it is one of the best materials for the preparation of wound dressing nanofibers. After heat treatment at 155 °C for 3 min, the PVA/AgNO₃ nanofibers became insoluble, while the Ag⁺ ions therein were reduced so as to produce a large number of Ag nanoparticles situated preferentially on their surface. The residual Ag⁺ ions were reduced by subsequent UV irradiation for 3 h. The average diameter of the Ag nanoparticles after the heat treatment was 5.9 nm and this value increased slightly to 6.3 nm after UV irradiation. It was found that most of the Ag⁺ ions were reduced by the simple heat treatment. The PVA nanofibers containing Ag nanoparticles showed very strong antimicrobial activity. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2468–2474, 2006     

几种陆用惯性自寻北方案的比较

介绍几种目前广泛应用于军事及民用工业领域的高精度自寻北方案,同时讨论并分析了这些方案的精度和误差补偿方法,提出在兵器领域尤其是在陆用车辆上的适用性等问题。