中药道地性微量元素鉴定法的方法学探索

探讨和发展了用元素指纹谱法，特征参数和关联系数法鉴定中药道地性的方法，研究表明，如果选择合适的参数或对数据作适当预处理，利用微量元素鉴别中药是可能的，并介绍了这三种方法的特点。     

用小波变换确定电位滴定终点

将小波变换在信号和图象处理过程中边缘检取的思想方法引入到化学中，以确定电位滴定的终点，能直接对测量的数据进行处理，不会引入人为的误差因素。计算精度可达实验精度的下限，且处理结果的判断非常简便，用本方法对实验数据进行处理，获得满意的结果。     

CuAlCl_4·C_7H_8-CO 体系气液平衡的研究

用带气相再循环的饱和解吸法,测定了加压下CO 在四氯化亚铜铝-甲苯络合吸收剂中的溶解度。根据所提出的络合机理,对实验数据进行了关联,用关联式所得计算值与实验数据符合较好。     

氯仿－苯－正丁醇三元体系加压相平衡研究

本文根据氯仿、苯、正丁醇有关二元体系实测数据统一关联所得的能量参数关联式，用Ｗｉｌｓｏｎ方程对氯仿－苯－正丁醇三元体系在１０１～３０３ｋＰａ压力下的汽液平衡作了预测，并与本工作的实测数据比较，二者符合良好。实验结果表明，这三元体系与氯仿－苯－乙醇体系的汽液相平衡行为具有相似的规律。     

汽液共存相的粘度及导热系数间的关系

粘度和导热系数是石油、化工等工业过程设计中必需的两种主要传递性质，对它们的实验测定和理论预测或关联研究一直受到人们的广泛关注．对传递性质的研究有以下特点：在理论上，对气体，尤其是稀薄气体有较成功的动力学理论，但对稠密流体，尤其是液体，尚无严格的理论方法，实用中多为经验或半经验的模型；在实验测定方面，对液体的测定相对容易，已积累了大量数据，尤其是液体的粘度和导热系数．另外，在一些工业生产过程中，往往处理呈平衡（饱和）的汽、液两相。质，需要知道各种操作条件下两相工质的传递性质，因此，研究汽（气）、液…     

SigmaPlot软件在化学实验数据处理中的应用

SigmaPlot是功能强大的数据分析和科学绘图软件,通过实例,初步介绍了SigmaPlot处理实验数据的方法和结果。结果表明,用SigmaPlot对实验数据作处理,解决了化学实验中数据多、处理麻烦、手工作图误差大等问题,使处理过程简单、快捷,提高了效率和准确性。     

控制图和最小二乘法处理分析实验数据的介绍

前文曾叙述了少量分析实验数据的统计处理方法,本文拟继续对多量实验数据处理的两种常用方法——控制图法和最小二乘法,作一简要的介绍。控制图控制图是一种将全部测定数据的能变性与任意小组內测定数据的平均能变性进行比较的图示方法。这种方法对于实验数据较多时的处理甚为简便,尤其对     

ICP－AES中稀土元素Q数据的编辑与Q光谱的模拟

研究了一种将实验数据与计算机模拟相结合的方法，编辑Ｑ数据和模拟Ｑ光谱，从而预测和校正用ＩＣＰ－ＡＥＳ分析稀土元素时的光谱干扰。首先通过实验获得每一稀土元素的原始光谱数据，然后用光谱平均结合Ｋａｌｍａｎ平滑剔除噪声，并校正波长漂移，最后将处理的光谱数据转为Ｑ数据，用于光谱模拟和光谱干扰校正。讨论了光谱模拟和干扰校正中的一些基本问题，结果表明：当光谱干扰不很强时，Ｑ数据用于光谱干扰校正已足够准确；光谱模拟方法在常规分析中是可行的，是稀土分析中处理光谱干扰问题的一个方便、快速的方法。     

SigmaPlot在化学实验教学中的应用

介绍了SigmaPlot处理实验数据的方法和结果,并与手工作图的结果进行了比较。结果表明,用SigmaPlot对实验数据作线性回归处理,不仅方便快捷,减少数据处理的误差,而且可提高分析结果的准确度。     

环己烷-乙醇体系活度系数的测定

作者通过测定环己烷 乙醇体系气液平衡实验数据,用热力学公式计算出活度系数作为实验值。然后采用超额吉布斯函数与活度系数之间的关联式,即Willson方程作数学模型,用最小二乘法对实验数据进行回归,求出关联式中的常数,从而获取整个浓度范围内的活度系数,得到的活度系数用Gibbs Duhem公式进行热力学一致性校正,说明所用模型正确,数据可靠。同时计算出超额吉布斯函数,从而可以用能量来表示实际溶液与理想溶液之间存在的偏差。     

Multiple response optimization: a global criterion‐based method

Processes and products have by nature many quality characteristics that must be in some sense optimized simultaneously. With this aim, a method which can be used easily and efficiently by practitioners for optimizing multi‐response problems is proposed. Implementation steps and considerations, in addition to optimization measures to assess method's solutions and guide the analyst in finding an effective compromise solution, are also presented. Three classical examples from the literature are used to assess the performance of several prominent methods in the response surface methodology (RSM) framework and help practitioners make a better‐informed choice among them. Copyright © 2010 John Wiley & Sons, Ltd.     

Diatomic interactions in momentum space. The effect of polarization and floating functions

The method of momentum density for interatomic interactions is used to investigate the pictures and roles of the polarization and floating functions in momentum (p-) space. Referring to the previous results from the minimal LCAO (Finkelstein-Horowitz) momentum density, we quantitatively discuss the effect of these functions for the bonding process in the ground state of H ₂ ⁺ system. The essence of the polarization and floating effects is found to be a modulation of the oscillation in the two-center part of the momentum density. The polarization function introduces a term with a phase and the floating function enlarges the period of the oscillation. An increased migration of the density from the one-center to the two-center part is also important. As a result, both the functions contribute to emphasize the contraction and expansion of momentum density observed previously. However, the floating function disturbs the density distribution in high momentum region, reflecting the destruction of cusps in position (r-) space. We point out an error in the pioneer work of Duncanson.     

硒的抗突变性作用与机体免疫功能的研究

研究了在三氯甲烷致突变性试验中加入硒的影响。结果显示硒能减少Ａｍｅｓ试验中三氯甲烷诱变的回变菌落数，能使小鼠骨髓嗜多染红细胞微核率和鳙鱼外周血有核红细胞微核率明显下降。并研究了硒在细胞免疫试验中的作用，结果显示硒能使正常鼠和荷瘤鼠的肺和脾的ＮＫ细胞活性提高，能促进其脾Ｔ淋巴细胞的增殖反应，还能增加外周血Ｔ淋巴细胞数。     

An analytical depth resolution function for the MRI model

The mixing roughness information depth model is frequently used for the quantification of sputter depth profiles. In general, the solution of the convolution integral for any kind of in‐depth distributions is achieved by numerical methods. For a thin delta layer, an analytical depth resolution function is presented, which enables a simple and user‐friendly quantification of measured delta layer profiles in AES, XPS and SIMS. Copyright © 2013 John Wiley & Sons, Ltd.     

Calculations of Energy-Loss Function for 26 Materials

We present a fitting calculation of energy-loss function for 26 bulk materials, including 18 pure elements (Ag, Al, Au, C, Co, Cs, Cu, Er, Fe, Ge, Mg, Mo, Nb, Ni, Pd, Pt, Si, Te) and 8 compounds (AgCl, Al₂O₃, AlAs, CdS, SiO₂, ZnS, ZnSe, ZnTe) for application to surface electron spectroscopy analysis. The experimental energy-loss function, which is derived from measured optical data, is fitted into a finite sum of formula based on the Drude-Lindhard dielectric model. By checking the oscillator strength-sum and perfectscreening-sum rules, we have validated the high accuracy of the fitting results. Furthermore, based on the fitted parameters, the simulated reflection electron energy-loss spectroscopy (REELS) spectrum shows a good agreement with experiment. The calculated fitting parameters of energy loss function are stored in an open and online database at http://micro.ustc.edu.cn/ELF/ELF.html.     

子的配分函数——物理意义与作用

讨论怎样理解子的配分函数的物理意义,以及它和系统的配分函数在计算热力学函数中的作用,指出它既不是系统的广延性质,也不是系统的强度性质,只是联系系统热力学函数与微观信息的纽带。     

Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers

A dissociative force field for all-atomistic molecular dynamics calculations has been developed to investigate impact fracture of polymers accompanying dissociation of chemical bonds of polymer main chain. Energy of dimer molecules was evaluated as a function of both bond-length b and bond-angle θ by CASPT2 calculations, whose quality is enough to describe dissociation of chemical bonds. Because we found that the bond dissociation energy D decreases with increasing bond-angle, we employed the Morse-type function V_Bond(b, θ) = {D − V_Angle(θ)}[1 − exp{−α(b − b₀) − β(b − b₀)²}] where a quartic function V_Angle(θ) = k₁(θ − θ₀) + k₂(θ − θ₀)² + k₃(θ − θ₀)³ + k₄(θ − θ₀)⁴ . This function reproduced well the CASPT2 potential energy surface in a wide range of b and θ. The parameters have been obtained for four popular glassy polymers, polyethylene, poly(methyl methacrylate), poly(styrene), and polycarbonate. © 2019 Wiley Periodicals, Inc.     

物理化学中功是过程函数的数学推导

利用p-V图解法阐明功是过程函数是课堂教学通用的手段,在此基础上,通过数学推导进一步证明了功作为系统与环境间传递的能量,是与途径有关的过程函数,这对于深入理解过程函数与状态函数的概念及其2者之间的辩证关系具有重要意义。     

微量元素与人体健康

讨论了微量元素与人体健康的关系及其在体内的代谢平衡问题,包括：铁的生理功能,硒的免疫功能,铅的毒害作用。     

BF分子X1Σ＋, A1P和B1Σ＋态的势能函数

使用SAC/SAC-CI和D95＋＋, 6-311＋＋g, 6-311＋＋g**及D95(d)基组, 分别对BF分子的基态X¹Σ^＋、第一简并激发态A¹Π和第二激发态B¹Σ^＋的平衡结构和谐振频率进行优化计算. 对所有计算结果进行比较, 得出6-311＋＋g**基组为最优基组. 运用6-311＋＋g**基组和SAC方法对基态X¹Σ^＋, SAC-CI方法对激发态A¹Π和B¹Σ^＋进行单点能扫描计算, 并用正规方程组拟合Murrell-Sorbie函数, 得到相应电子态的势能函数解析式, 由得到的势能函数计算了与X¹Σ^＋, A¹Π和B¹Σ^＋态相对应的光谱常数, 结果与实验数据较为一致.