激发态氢原子间的相互作用色散系数

以氢原子动态极化率的格林函数理论为基础,借助归纳法解决了该理论体系中所涉及的复杂微分算子的运算问题,导出了处于任一激发态的氢原子的多极动态极化率的解析表达式,从而解决了处于任意激发态的两个氢原子间的范德瓦尔斯相互作用色散系数的计算问题.作为本理论的应用,给出了氢原子n=4激发态的多极动态极化率的解析表达式,绘出了氢原子n=4激发态的电偶极、电四极和电八极极化率随光场频率变化的曲线图,计算了H(4s)-H(4s)体系的范德瓦尔斯相互作用色散系数.     

H+2基态近似解析波函数对振动能级影响的研究

具体考察了H^+₂基态近似解析波函数φH^+₂=1/2(1+S)^1/2φH(z,r_a)+φ_H(z,r_b))对振动能级的影响,得到了基于此波函数的波恩-奥本海默近似下的H^+₂势能曲线的解析表达式,并由此计算了振动能.结果发现,当仅考虑H^+₂的基态,z取1.23时,振动能级和平衡位置都与实验值很相符.当考虑较高的振动能级时,波函数中的z取1.13会更合理,因此时的振动能级和实际振动能级值符合得很好.     

ABEEMσπ/MM模型对蛋白质G_A88/G_B88水溶液动力学性质的研究

应用ABEEMσπ/MM（σπ水平的原子与键电负性均衡方法融合进分子力学）浮动电荷模型以及显性ABEEM-7P水模型,对GA88和GB88两个蛋白质分子进行了分子动力学模拟.分析了2个蛋白质的动力学性质,包括蛋白质的回旋半径、疏水表面积和亲水表面积、各类原子位置的均方根偏差以及氢键分布.通过对比水溶液和真空下2个蛋白质的回旋半径,表明该模型很好地体现了蛋白质的＂电致紧缩＂现象;对疏水表面积和亲水表面积的计算表明,GB88中残基与溶剂的相互作用更强一些;非氢原子位置的均方根偏差及氢键分布情况与实验结构相比较表明,ABEEMσπ/MM浮动电荷模型模拟的GA88和GB88的结构与实验结构有很好的一致性,进而说明该模型的合理性和参数的可转移性.     

深黄被孢霉Mortierella isabelina粉对小鼠LPO、SOD和免疫器官的影响

以昆明种小鼠为对象分别研究了深黄被孢霉粉对小鼠LPO、SOD、抗疲劳、耐缺氧等生理指标以及对脾脏、胸腺等免疫器官的影响。昆明种小鼠分组，分别灌服深黄被孢霉粉和等量生理盐水，每d1次，15d后测定各项生理指标。结果表明，试验组动物血清LPO含量比对照组下降0.8mmol/L,SOD含量升高187u/ml，抗疲劳时间延长62min，耐缺氧能力延长6min，胸腺指数增中1.7%，脾指数增加5.6%。结果显示深黄被孢霉粉具有拮抗自由基、延缓衰老、抗疲劳、耐缺氧、抵抗不良环境和增强免疫功能的作用。     

含硫气井定量风险分析方法

随中国经济对石油天然气能源依赖程度的加深,大力开发含硫化氢气田成为重要任务,而定量评价含硫气井的风险显得更加必要和迫切。提出了含硫气井井喷事故硫化氢泄漏扩散过程中个人风险定量计算方法,根据相关统计资料,提出了井喷事故概率的参考值．将该方法应用于川渝地区某含硫气井。获取了该井周边区域个人风险等值线,并与可接受风险水平进行对比分析。结果表明,由于地形条件的影响。在气井周边不同方向的个人风险水平差异很大,可接受风险水平上限值等值线距井口的距离在不同方位上相差可达1000m。在对气井进行定量风险分析时必须充分加以考虑。该方法可为油气田开发企业、安全监管部门对含硫气井开发过程实施定量风险评价和管理提供有效技术手段,并为应急计划区的划分及边界确定提供参考。     

中子成像技术在元素分析中的应用

中子成像作为一种快速、直观的无损检测技术,在核工业、航空航天、新能源、地质、考古、先进制造等多个领域得到广泛应用。中子成像利用中子不带电、穿透能力强、对轻元素敏感、可区分同位素和近邻元素等特性,非常适合开展含氢元素、近邻元素和同位素等材料的无损检测。本文概述了中子成像技术的基本原理及特点,并结合中国先进研究堆(CARR)中子成像装置上的应用案例, 重点介绍了国内外中子成像技术在储氢材料、燃料电池、岩石、核燃料元件、古代文物等领域的典型应用。随着中子成像技术的不断发展和广泛应用,有望为我国更多领域研究提供更强有力的技术支撑。     

应用MICC理论研究氦原子对氢分子特征轮廓的影响

应用分子内禀特征边界轮廓理论（MICC）分男口研究了氨原子沿氢分子键轴．垂直氢分子键轴方向接近氢分子时,氢分子特征轮廓半径及电子密度的变化．在这两种情况中,氨原子对氢分子的影响均是沿作用线内侧的氢分子特征轮廓半径及电子密度变化强于其它方向的半径及电子密度变化．     

Interpretation of Strengthening Mechanism of Densified Wood from Supramolecular Structures

In this study, densified wood was prepared by hot pressing after partial lignin and hemicellulose were removed through alkaline solution cooking. The tensile strength and elastic modulus of densified wood were improved up to 398.5 MPa and 22.5 GPa as compared with the original wood, and the characterization of its supramolecular structures showed that the crystal plane spacing of the densified wood decreased, the crystallite size increased, and the maximum crystallinity (CI) of cellulose increased by 15.05%; outstandingly, the content of O(6)H⋯O(3′) intermolecular H-bonds increased by approximately one-fold at most. It was found that the intermolecular H-bond content was significantly positively correlated with the tensile strength and elastic modulus, and accordingly, their Pearson correlation coefficients were 0.952 (p < 0.01) and 0.822 (p < 0.05), respectively. This work provides a supramolecular explanation for the enhancement of tensile strength of densified wood.     

Investigation on the Peroxidase-like Activity of Vitamin B6 and Its Applications in Colorimetric Detection of Hydrogen Peroxide and Total Antioxidant Capacity Evaluation

The peroxidase-like activity of vitamin B6 (VB6) was firstly demonstrated by catalyzing the peroxidase chromogenic substrate 3,3′,5,5′-tetramethylbenzidine (TMB) at the existence of H₂O₂. The influence of different factors on the catalytic property of VB6, including pH, temperature, VB6 concentration, and incubation time, were investigated. The steady-state kinetic study results indicate that VB6 possesses higher affinity to H₂O₂ than natural horseradish peroxidase and some other peroxidase mimics. Besides, the radical quenching experiment results confirm that hydroxyl radical (•OH) accounts for the catalytic process. Based on the excellent peroxidase-like catalytic activity of VB6, the colorimetric methods for H₂O₂ and gallic acid (GA) detection were developed by measuring the absorbance variance of the catalytic system. Under the optimal conditions, the linear ranges of the methods for H₂O₂ and GA determination with good selectivity are 50.0–600.0 μM and 10.0–50.0 μM, respectively. In addition, the developed method was applied in the detection of H₂O₂ in milk samples and evaluation of total antioxidant capacity of different tea infusions. This study may broaden the application prospect of VB6 in environmental and biomedical analysis fields, contribute to profound insight of the physiological functions of VB6, as well as lay foundation for further excavation of small-molecule peroxidase mimics.     

基于相位检测SPR生物传感器的数值模拟

为了得到基于相位检测的表面等离子体共振(SPR)生物传感器的高检测精度,建立了这种传感器的5层膜结构的数学模型,利用Matlab系统地进行了耦联层、传感层等对所检测相位变化影响的数值模拟,确定了一组优化参数。模拟结果表明,相位检测对传感层的折射率具有选择性。获得较高的分辨率的条件是:耦联层厚度应小于150nm,优选值是50nm;不生成传感亚层时,传感基层的厚度应控制在200nm左右;当生成传感亚层时,传感层(包括基层和亚层)的总体厚度须根据反应物分子的特异性系统考虑。