菊糖同分异构体活性的密度泛函研究

采用密度泛函(DFT)中B3LYP方法,在6-311+G(d,p)基组水平上对葡萄糖、吡喃型果糖、呋喃型果糖、D-万寿菊糖进行了几何构型优化、频率分析、红外光谱、自然电荷布居、NBO分析、分子能量及前线轨道能级计算,推导出分子的稳定性顺序为:呋喃型果糖吡喃型果糖葡萄糖菊糖.引入概念DFT活性指数分析表明菊糖分子的化学势μ数值大、化学硬度η小、亲电指数ω大,表明了它具有特殊的活性.Fukui指数扫描表明菊糖分子中C2原子具有较大的给电子能力,是整个分子的活性中心.抗氧化能力的EBDE数值计算表明2-H最容易断裂,其数值是为94.65 kcal·mol-1,远小于它的绝热电离势,这可为解释菊糖分子的抗氧化活性做合理的理论指导.     

石墨烯在锂离子电池材料中大有可为

锂离子电池是一种典型的可充电电池,在储能技术领域占主导地位,应用极为广泛。近年来,科技发展对锂离子电池提出了更高要求,包括高能量密度、高安全稳定性等,驱动着电池材料与结构不断创新发展。研制石墨烯基复合正极负极材料,是极为活跃的方向。在此,对锂离子电池的结构、面临的突出挑战以及石墨烯基正极和负极材料研究前沿进行了介绍,重点围绕石墨烯增强电极材料电学特性的基本原理和复合材料制备技术作了阐述,也提出了未来发展动向。     

HCOOH在电极Pd(110)表面电吸附的密度泛函研究

采用密度泛函理论和周期平板模型相结合方法,对HCOOH分子在Pd(110)表面bridge,bidentate和unidentate三种形态吸附位进行吸附结构、Mulliken布居和振动频率等性质的计算;计算结果表明HCOOH在金属态表面bidentate为最稳定的吸附位,电极表面unidentate为最稳吸附位;HCOOH在电极表面的吸附远大于金属态表面的吸附能,表明电化学反应比普通化学反应容易进行.电极表面吸附的结构和频率分析显示,吸附过程中O—H、C—H键均伸长,v(O—H)键和v(C—H)振动频率均发生明显红移,表明H原子在吸附过程中容易断裂,脱离HCOOH分子.Mulliken电荷布居分析表明在电吸附过程中电子由HCOOH分子向Pd(110)表面进行转移,有利于电催化反应进行.     

Preparation and Mechanical Properties of a Novel Textile Pad for Wound Debridement

Various types of wound debridement approaches are currently available in clinical practice such as autolytie, enzymatic. biodebridement, mechanical, and surgical debridemenl techniques. A critical look at these various options can explain their potential but also their limitations. In this study, a novel textile pad, which is composed of polyester filaments on the fleecy side and a bioeompatible coating on the opposite side, was made to provide a safe, inexpensive, easier and especially more efficient debridement process that can be used in all healthcare settings by all healthcare practitioners. Eighteen kinds of samples were prepared with different pile density, ground yarn count and coating amount. Dimensional morphology, stitch density, mass per unit area and mechanical properties were investigated to study the intrinsic relationship of structure and properties of textile pad for wound debridement. Results showed that tensile strength and suturing strength at piped site increased obviously with the increment of ground yarn count, while the amount of coating could also have a slight impact on these two properties. However, compressive load was mainly affected by pile density, with no obvious relation to ground yarn count and coating amount.     

The primitive ontology of quantum physics: Guidelines for an assessment of the proposals

The paper seeks to make progress from stating primitive ontology theories of quantum physics—notably Bohmian mechanics, the GRW matter density theory and the GRW flash theory—to assessing these theories. Four criteria are set out: (a) internal coherence; (b) empirical adequacy; (c) relationship to other theories; and (d) explanatory value. The paper argues that the stock objections against these theories do not withstand scrutiny. Its focus then is on their explanatory value: they pursue different strategies to ground the textbook formalism of quantum mechanics, and they develop different explanations of quantum non-locality. In conclusion, it is argued that Bohmian mechanics offers a better prospect for making quantum non-locality intelligible than the GRW matter density theory and the GRW flash theory.     

含时线性谐振子系统密度算符的研究

主要是研究含时线性谐振子系统的量子解问题.首先运用李代数方法得到含时线性谐振子系统的密度算符随时间演化的量子精确解,然后对得到的解析式进行了验证和分析.结果显示,我们得到的含时谐振子系统密度算符的解析解能准确的描述含时谐振子系统密度算符随时间的演化.     

离散加权信源与熵密度偏差的极限性质

利用熵密度偏差，研究了服从几分分布的离散加权信源的极限性质，其主要结果推广了离散信源Shannon－Mcmillan定理。     

捣固焦微观结构研究

结合捣固炼焦工艺的特点,研究了高堆积密度配煤炼焦对焦炭微观结构的影响.结果表明,捣固炼焦工艺对焦炭气孔结构影响明显.采用N_2吸附法研究发现,9种捣固焦以小于10 nm的中、小气孔为主,平均气孔直径小,比表面积分布广泛;3种顶装焦存在一定数量20~50 nm的中孔,平均气孔直径大,比表面积小.捣固焦总气孔率、显气孔率和显气孔比例基本均低于顶装焦,捣固焦的假密度明显高于顶装焦,真密度相差不大,假密度可作为区分捣固焦与顶装焦的简易方法.焦炭光学组织主要取决于配合煤性质,捣固焦与顶装焦无明显区别.     

考虑流体影响的水轮机叶轮固有频率

将工作时水轮机叶轮简化为浸在流体中的旋转圆盘,建立了流体中圆盘振动微分方程,并考虑边界条件对其固有频率的影响.分别研究了不同圆盘转速、不同流体深度以及不同流体密度对固有频率的影响.研究结果表明,与真空中圆盘的固有频率相比,沉浸在流体中的圆盘的固有频率降低.当浸在流体中的圆盘发生旋转时,圆盘的模态由驻波变为行波,不同的旋转方向将对应两个不同的固有频率值.当流体深度减小时,固有频率值降低;流体密度越大,固有频率越小.     

Magnetocaloric effect in Er-Al-Co bulk metallic glasses

A series of Er-Al-Co bulk metallic glasses (BMGs) have been prepared by the copper mold casting method. The glass forming ability and magnetocaloric effect (MCE) for these alloys have been investigated. The second-order magnetic transition from para-magnetic to ferromagnetic states takes place at about 9 K. These BMGs exhibit excellent MCE because of their large effective magneton number; Er56Al24Co20 BMG has a maximum entropy change and refrigeration capacity of 16.06 J kg-1 K-1 and 546 J kg-1,respectively...