Pyrene分子(小片石墨晶体)的电子传导特性

利用量子理论中基于Green函数的tight-binding方法,对pyrene分子的电子传导和电子流分布进行了理论研究。在考虑到界面耦合和Hopping积分的情况下,得出了电子透射谱和流分布的模拟结果。结果显示透射与电子的能量紧密相关;谱的振荡特征是能级量子化的结果;流分布有着特定的方向,并且在每一个原子点上符合Kirchhoff量子流守恒定律。另外还发现了桥接pyrene分子的正负能开关特性。     

Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface

Albumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions on human serum albumin–hyaluronan/chondroitin-6-sulfate interactions examined using molecular docking followed by molecular dynamics simulations. We analyze chosen glycosaminoglycans binding by employing a conformational entropy approach. In addition, several protein–polymer complexes have been studied to check how the binding site and presence of ions influence affinity. The presence of divalent cations contributes to the decrease of conformational entropy near carboxyl and sulfate groups. This observation can indicate the higher affinity between glycosaminoglycans and albumin. Moreover, domains IIIA and IIIB of albumin have the highest affinity as those are two domains that show a positive net charge that allows for binding with negatively charged glycosaminoglycans. Finally, in discussion, we suggest some research path to find particular features that would carry information about the dynamics of the particular type of polymers or ions.     

Stationary states of crystal growth in three dimensions

A new Markov process describing crystal growth in three dimensions is introduced. States of the process are configurations of the crystal surface, which has a terrace-edge-kink structure. The states are continuous along edges but discrete across edges, in accordance with the very different rates for the two types of captures of particles. Stationary distributions, describing steady crystal growth, are found in general. To our knowledge, these are the first examples of stationary distributions for layered crystal growth in three dimensions. The steady growth rate and other quantities are obtained explicitly for two interacting edges. For many interacting edges, growth behavior is determined (a) in various asymptotic regimes including thermodynamic limits, (b) via simulations, and (c) using series (cluster) expansions in the slope of the surface, the first three coefficients being computed. The theoretical growth rates show a marked dependence on surface dimensions. This may contribute to the size dependence and dispersion in the observed growth rate of small crystals.     

强激光远场焦斑重构算法研究

通过CCD图像采集单元结合传统的列阵相机测量高功率固体激光器的远场焦斑分布,采用图像处理技术的边缘算子提取焦斑的几何中心,提出通过几何中心对心的焦斑嵌套重构算法,解决了光斑饱和时的对心难题,实现了快捷准确测量激光焦斑,为激光器的实时控制提供参考数据。     

电子束泵浦氩中高能电子分布的理论计算

改进了文献中报导的Boltzmann基本方程。与Boltzmann基本方程相比,改进后的Boltzmann方程更全面地描述了电子与基态氩原子碰撞的物理过程,并能计算出整个能量区间的电子分布。利用Boltzmann基本方程和改进的Boltzmann方程,对电子束泵浦氩中能量大于氩原子第一激发态能量(11.56eV)的高能电子分布函数进行了理论计算。计算中,选取了电子碰撞氩的微分电离截面和激发截面的解析表达式。对计算所得的稳态电子分布函数以及达到稳态分布所需的特征时间进行了分析和讨论。     

Analysis of electron energy distribution function in a magnetically filtered complex plasma

The electron energy distribution function (EEDF) for a magnetically filtered dusty plasma is studied in a dusty double plasma device where the electron energy can be varied from 0.15 eV to ～ 2.8 eV and plasma density from 10 6 cm-3 to 10 9cm-3 . The characteristics of EEDF for these ranges of plasma parameters are investigated in a pristine plasma as well as in a dusty plasma. The results show that in the presence of dust, there is a drastic modification in EEDF patterns in a plasma with higher electron temperature and density than those in a low temperature and low density plasma produced by the magnetic filter.     

Superfluidity with and without a condensate in two and three dimensions

The recent study of He and You [P.-S. He and W.-L. You, Int. J. Mod. Phys. B26, 1250107 (2012)] on the relation between superfluid and condensate densities in a two-dimensional weakly interacting Boson system assumed a δ(x???x′) interaction between two particles at sites x and x′. The main purpose of this article is to point out the sensitivity of the conclusions of He and You to the choice of interaction. Thus, it is known for logarithmic interactions that one can have superfluidity without a condensate. Finally, some related ideas are mentioned in relation to superfluidity in liquid ⁴ He at exceedingly low temperatures.     

Network topology of deeply supercooled water

Empirical potential structure refinements have been made to recent high-energy x-ray diffraction data, providing molecular models of deeply supercooled water. The average O-O coordination number is found to drop from 5.13 at 293?K to 4.85 at 244?K, within 3.5?Å. Triplet O-O-O bond angle distributions reveal a broad peak centred at 96.4° at 293?K which shifts to 100.0° at 244?K, indicative of the local geometry becoming increasingly tetrahedral with decreasing temperature. However, although the number of non-bonded interstitial molecules between the first and second shells is depleted upon cooling, the number of interstitial molecules forming triplets that are embedded within the hydrogen bonded tetrahedral network at θ_OOO?=?53°, remains constant. This is consistent with previous observations of an invariant O-O coordination number with temperature (4.24 out to 3.3?Å) and corresponds to non-bonded molecules positioned at close to half the ideal tetrahedral angle. Both -O-O-O- and hydrogen-bonded -O-H-O- ring length distributions show increases in 6 and 7-membered rings upon supercooling. This is concomitant with a shift and increase in intensity of peaks at r₄ ～8.7?Å and r₅ ～10.8?Å in the oxygen-oxygen pair distribution function, which in the models correspond to correlations between adjacent and next-nearest-neighbour hydrogen-bonded rings.     

Development and Optimization of Twenty-Four Hour Manual Methods for the Collection and Colorimetric Analysis of Atmospheric NO2

Abstract

Manual twenty-four hour colorimetric procedures for the determination of atmospheric NO₂ are described. The methods are based on collecting NO₂ by bubbling ambient air for twenty-four hours through reagents that form stable nitrite solutions. The reagents described have a 93 % collection efficiency over the range of 20 to 750 μg/m³ NO₂ with no apparent interferences. The inadequacies' of the former reference or alkaline method¹ are also described.