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.     

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。     

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。     

BF分子X~1Σ~+,A~1Π和B~1Σ~+电子态的势能函数

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X~1Σ~+、第一简并激发态A~1Π和第二激发态B~1Σ~+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X~1Σ~+,SAC-CI方法对激发态A~1Π和B~1Σ~+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X~1Σ+,A~1Π和B~1Σ~+态相对应的光谱常数,结果与实验数据较为一致.     

BF分子X1∑+,A1∏和B1∑+电子态的势能函数

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X^1∑^＋、第一简并激发态A^1∏和第二激发态B^1∑^＋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X^1∑^＋,SAC-CI方法对激发态A^1∏和B^1∑^＋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X^1∑^＋,A^1∏和B^1∑^＋态相对应的光谱常数,结果与实验数据较为一致.     

Structure of liquid 1-chloronaphthalene at 293 K

The structure of 1-chloronaphthalene, C₁₀H₇–Cl, at 293 K was investigated using the X-ray diffraction method. Monochromatic radiation MoK (λ=0.71069 Å) enabled the determination of the scattered radiation intensity between S₀=4πsin ₀/λ=0.430 Å⁻¹ and S_max=14.311 Å⁻¹. The interpretation of the results was carried out using the reduction method of Blum and Narten. Experimental distributions of X-ray scattered intensity were compared with theoretical results predicted for a proposed model of 1-chloronaphthalene molecule. The electron-density radial-distribution function was calculated and some intra- and intermolecular distances in liquid 1-chloronaphthalene were determined. X-ray structural analysis was applied to determine the packing coefficient of 1-chloronaphthalene molecules.     

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.     

MG-FSGO calculation of ethane geometry and rotation barrier

MG-FSGO calculations on ethane have been performed employing a moderately large basis set with complete orbital plus geometry optimization. A nearly exact result for the rotation barrier is obtained, but the computed geometry is poor.     

密度泛函理论诸方法计算卤素和卤化物的比较研究

用密度泛函理论（ＤＦＴ）的１９种方法,全优化计算了卤素（Ｆ２,Ｃｌ２,Ｂｒ２,Ｉ２）和卤化物（ＨＦ,ＨＣｌ,ＨＢｒ,ＨＩ,ＣｌＦ,ＢｒＣｌ）的键长,标准热容、标准熵和偶极矩,通过与实验值比较,求得诸方法计算结果的绝对误差和均方偏差。发现含Ｂｅｃｋｅ三参数交换泛函的方法在计算标准热容和标准熵的平均均方偏差最小,计算键长的平均均方偏差仅高于含Ｓｌａｔｅｒ交换的泛函的方法。     

The time evolution of the pair distribution function of polymeric systems

Summary The stress tensor of a polymeric system, solution or melt, is the sum of single molecule terms which may be expressed as integrals involving the distribution function in the phase space of a single molecule and intermolecular terms which involve the distribution function in the configuration space of pairs of molecules. The evaluation of the single molecule terms is usually based on the solution of the diffusion equation in the configuration space of a single molecule. In the present development, an analogous diffusion equation in the configuration space of a pair of molecules is developed. The development is based on a generalization of the time-smoothing ideas introduced by Kirkwood. Expressions are obtained for the various friction coefficients as time correlation functions.     

经验势能函数的改进

本文提出改进经验势能函数的一般方法,即构成改进后的势能函数V=WV′,校正函数W=exp{P[(γ_e/γ)^q-1]}。此法应用于改进Rydberg函数与PG函数,结果成功。     

A Refined Intermolecular Interaction Potential for Methane: Spectral Analysis and Molecular Dynamics Simulations

The previously constructed methane interaction potential energy surface calculated at the second‐order Møller‐Plesset (MP2) perturbation theory has been significantly improved in two aspects. First, all ab initio potential energy data are calculated by the supermolecule counterpoise corrected coupled cluster with single and double and perturbative triple excitations [CCSD(T)] method with Dunning’s correlation‐consistent aug‐cc‐pVXZ, X=D, T, Q, 5, basis sets and extrapolated to the complete basis set (CBS) limits with a convergence precision of 0.01 kcal/mol. Second, instead of the simple 4‐site model proposed in the previous study, a 5‐site model has been used to represent the ab initio potential data. The simulated infrared spectrum using the potential energy surface seems to be broadly in line with the spectral features observed in experiments. Molecular dynamics simulations using the ab initio force field show quantitative agreements with experiments. The properties examined in this paper include the atom‐to‐atom radial distribution functions in liquid and supercritical phases and the self‐diffusion coefficients over a wide range of thermodynamic conditions. It is shown that the refined ab initio force field can be applied to study fluid properties in different phases.     

DRASIN''''S PROBLEMS AND MUES'''' CONJECTURE

If f(z) is a transcendental meromorphic function, then we have(i) sum from a∈C to (δ(a,f)) + sum from b∈C to (δ(b,f~((k))))≤3 (k = 1,2,...);(ii) sum from b∈C to ( δ(b,f~((k))))≤1, k≥K,where K is a positive number depending only on f(z). The necessary and sufficient conditionto make the equality of (i) hold has also been obtained.