配位化学的创始与现代化

本文扼要介绍了韦尔纳配位理论的第一篇文章的内容，讨论了配位化学的发展和现代化。配合物稳定性决定于多种作用力与组分间的互补性和拓扑约束性。     

The assessment of compliance with legal limits. Part 2. How to consider both type I and type II errors when working in the concentration domain

Considering the uncertainty of measurement when assessing compliance with reference values given in compositional specifications and statutory limits is still a controversial matter. In theory, assessing compliance requires considering both type I (false positive) and type II (false negative) errors. The more the concentration of the analyte in the sample under investigation is close to the allowed concentration limit, the more critical it is to consider both types of errors. This paper describes how this could be done. The matter is discussed in the light of the most recent literature information.     

Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiency

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water as well as fully hydrated lipid bilayer systems have been undertaken to investigate the accuracy and efficiency of the algorithm. The rRB algorithm was shown to be superior to the state-of-the-art constraint-dynamics algorithm SHAKE/RATTLE/ROLL, with respect to computational efficiency. However, it was revealed that both algorithms produced accurate trajectories of molecules in the NPT as well as NVT ensembles, as long as a reasonably short time step was used. A couple of multiple time-step (MTS) integration schemes were also examined. The advantage of the rRB algorithm for computational efficiency increased when the MD simulation was carried out using MTS on parallel processing computer systems; total computer time for MTS-MD of a lipid bilayer using 64 processors was reduced by about 40% using rRB instead of SHAKE/RATTLE/ROLL.     

Ab initio studies of the protonation of CO,N2 and NO+: Calculation of the minimum energy reaction paths

Ab initio molecular orbital calculations employing a 4-31G basis set have been used to study the minimum energy paths for the formation of HCO⁺, COH⁺, and HCOH²⁺ from CO by protonation. The protonation of N₂ to give NNH⁺ and HNNH²⁺ and of NO⁺ to form HNO²⁺ and NOH²⁺ have also been investigated. All species formed have linear equilibrium geometries and the minimum energy path for approach of the proton is along the line-of-centers of the heavy atoms. Energy barriers to the formation of the various species are given, where appropriate, and changes in geometry, ordering of molecular orbitals and orbital occupancy are discussed.     

Some results on regularity in vector optimization

In this paper we suggest an approach to regularity in, vector optimization which extends the one given in [9]; some necessary or sufficient regularity conditions are given for a wide class of nondifferentiable vector optimization problems which embraces the convex ones.     

Effect of bovine serum albumin on the surface properties of ionic liquid-type Gemini surfactant

The effect of bovine serum albumin on the surface properties of IL-type gemini surfactant ([C₁₀-4-C₁₀im]Br₂), have been investigated by surface tension method. The critical micelle concentration (CMC) as a function of BSA concentrations at various temperatures was investigated. The CMC of [C₁₀-4-C₁₀im]Br₂ increases with increasing the concentration of BSA as well as the temperature of the system. The interfacial parameters viz; maximum surface excess concentration (Γ_max), the minimum area per molecule (A_min), and surface pressure at CMC (Π_cmc) were calculated. In addition, thermodynamic parameters of adsorption and micellization were evaluated by using surface tension data. The results indicated that the binding of [C₁₀-4-C₁₀im]Br₂ to BSA is spontaneous and exothermic in nature. The process is entropy driven and hydrophobic interactions are the major driving forces.     

蒸发器支撑板板孔精密测量系统

建立了蒸发器支撑板板孔精密测量系统,并提出了基于边缘约束条件的轮廓参量测量方法.首先采用图像处理技术将待测目标转化为二维离散坐标点,计算其最小外接矩形并对轮廓进行预定位;然后将轮廓分割成相互重合的"扩展邻域轮廓",建立以曲率角为原则的边缘约束算法对各轮廓段精确定界,实现对轮廓参量的精密测量.实验和误差分析表明,该系统测量准确度优于0.02mm,对具有复杂轮廓的零件参量测量有参考价值.     

Optimality theory for semi-infinite linear programming ∗

This paper presents an exhaustive approach to optimality theory in semi-infinite linear programming, placing a special emphasis on generality. After surveying optimality conditions for general problems, a detailed analysis is made of problems in which the coefficients are continuous functions of a parameter which varies on a compact set, adopting a feasible directions approach. Lastly, the case of analytical coefficients over an interval is considered in some detail.     

A safe minimum standard,the elasticity of substitution,and the cleanup of the Ganges in Varanasi

Despite repeated calls for a thorough cleanup of water pollution in the Ganges river, there are only two papers in the social sciences by Batabyal and Beladi (2017, 2019) that have shed theoretical light on this cleanup problem and its connection to the sustainability of tourism in Varanasi. Hence, we extend the above‐mentioned analyses and focus on two specific questions. First, we introduce the notion of a safe minimum standard (SMS) into the study and show how to analyze a probabilistic model of the Ganges cleanup problem when the SMS is accounted for. Second, for a representative citizen of Varanasi, we study how the magnitude of the elasticity of substitution between a composite consumption good and water quality in the Ganges—modeled by the SMS—affects the tradeoff between consumption and water quality maintenance.