8-羟基喹啉-N-氧化物和5,7-二硝基-8-羟基喹啉-N-氧化物与Au(Ⅲ)、Pd(Ⅱ)的配合物之合成

合成4种标题配合物,用元素分析、红外和紫外光谱、摩尔电导、核磁共振氢谱、荧光光谱及X射线粉末衍射物相分析研究了它们的组成和性质及其结构。按结构将配合物分为两类,一是含氢键的离子缔合物;一是含金属—氧键的螯环型配合物。     

Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties. In particular, the paper addresses the problems in selecting appropriate inter-atomic potentials, number of thermostat atoms, thermostat techniques, time and displacement steps and number of relaxation steps to reach the dynamic equilibrium. Based on these, the structural changes of armchair and zigzag nanotubes and their mechanical properties are investigated. The Young's modulus and Poisson's ratio of the armchair tube are 3.96 and 0.15 TPa, respectively, and those of the zigzag tube are 4.88 and 0.19 TPa, respectively. The best simulation technique identified in this study predicts that the ultimate tensile strain of a carbon nanotube is around 40% before atomic bond breakage.     

折射法对溶液中分子络合物的研究(一)

本文将近期发展起来的研究溶液中分子络合物的折射法用于氯苯-苯酚体系。以侵入式折射仪测定了该体系在惰性溶剂四氯化碳中的络合常数,并对R.A.Singh等的论文中关于△n~2的求算问题进行了商榷。     

A computer simulation of LiKSO4

Molecular-dynamics computer-simulation of an ionic molecular solid LiKSO₄ has been carried out at 300 and 1000 K using the atom-atom potentials obtained from lattice dynamical studies. We observe hopping of lithium ions to interstitial positions which is related to reorientations of sulphate tetrahedra.     

Molecular Weight Measurement of UG8 Asphaltene Using APCI Mass Spectroscopy

Abstract

Asphaltene molecular weight has been a controversial issue in the past several decades and continues on nowadays. From industrial application point of view, asphaltene molecular weight is important for setting up a heavy oil refining strategy so that the process is efficient and economically viable. If the measured average molecular weight of asphaltene is high and is the true molecular weight, then substantial amount of energy will be needed, in order to break the molecule into light products during refining process. This is likely not an economical option. On the other, if the measured high molecular weight is due to self-association and the true molecular weight is low (e.g., less than 1500 Da), it will be energetically attractive to refiners to develop heavy oil cracking technology. Vapor pressure osmometry (VPO) has been routinely used for measuring molecular weight. However, it measures the apparent molecular weight and is likely not the true molecular weight. In order to unambiguously measure the molecular weight, it is necessary to develop a convincing technology and a reliable experimental procedure that allows one to measure the molecular weight accurately and consistently. We chose the Atmospheric Pressure Chemical Ionization (APCI) technique and Atmospheric Pressure Photo Ionization (APPI) to measure UG8 asphaltene. Both APCI and APPI have mild ionization processes and have been applied to many unstable drug compounds such as proteins and peptides with reliable outcomes. In addition, we measured the sample on two APPI instruments to compare the results. We also demonstrated how one can choose wrong set of operating parameters and lead to erroneous results. The relevant parameters for APCI and APPI are temperature, voltage, and sample concentration. We chose 0.01 mg/mL as the concentration, much below any known critical aggregation concentration. As for temperature and ionization voltage, we varied systematically varied (T = 300–600°C; V = 30–150 V) in order to demonstrate the consistency of the methods and how one can easily make mistake. Through these measurements, an average molecular weight of 400 to 900 Da was obtained for UG8 asphaltene.     

Calculation of all cubic single-crystal elastic constants from single atomistic simulation: Hydrogen effect and elastic constants of nickel

Previous direct methods for evaluating all elastic constants require separate molecular dynamics runs with different loads. Here, we show that only a single run is enough to evaluate all elastic constants of cubic crystals. We evaluate the temperature dependence of all elastic constants of Ni to check the reliability of the embedded-atom method potential developed by Angelo et al. and study the effects of hydrogen on elastic constants.     

内蒙古特大型方沸石矿藏的综合开发利用途径

内蒙古特大型方沸石矿藏的发现 ,添补了我国矿产品种的又一空白。本文简述了方沸石的资源情况 ,结合国内经济技术及当地实际 ,为使资源优势尽快转化为经济优势 ,提出了矿物综合开发利用途径。     

Optical quality GaInAs grown by molecular beam epitaxy

Ga₄₇In₅₃As films have been grown by molecular beam epitaxy (MBE) on InP substrates. The unintentionally doped material has a free electron concentration of 8 × 10¹⁵cm^-3 and exhibits sharp (~5 meV linewidth) exciton recombination in the 4K photoluminescence. The films were grown on (100) InP surfaces which were thermally cleaned in the arsenic beam. The effects of the substrate temperature during growth, the Ga to In flux ratio and the group V to group III flux ratio on the 4K photoluminescence are reported.     

聚砜酰胺的分子量对其超滤膜性能的影响——Ⅱ.膜性能与成膜机理

研究了PSA的分子量对其超滤膜性能的影响,发现PSA分子量高,膜孔径大、分布宽;分子量低,膜孔径小、分布窄;但分子量过低,孔径变大,且分布宽。并就分子量对PSA超滤膜的透水率、截留率、压实性能,以及制膜液的相分离等性能进行比较,讨论成膜机理,改进了的成膜机理较好地解释了实验结果。