计算机与化学Origin在精确绘制酸碱滴定曲线中的应用

根据林邦副反应思想,分别得到一元强碱滴定一元强酸和一元强碱滴定一元弱酸的精确滴定曲线为一元二次和一元三次方程.利用Origin软件解析酸碱滴定曲线方程,并以滴定分数为横坐标,pH为纵坐标绘制滴定曲线.     

一元强碱滴定一元弱酸溶液的林邦滴定曲线方程及其应用

以林邦副反应思想为基础,用质子条件式PBE、物料平衡式MBE、滴定分数和条件稳定常数等知识推导出一元强碱滴定一元弱酸溶液的林邦滴定曲线方程,并用滴定曲线方程讨论了滴定开始至化学计量点时任意一点p H的计算。     

强碱滴定一元弱酸突跃范围的计算

针对现有教材及文献对弱酸滴定计量点附近某些不甚合理的简化处理过程以及某些值得商榷的结论,根据滴定弱酸计量点附近溶液的实际组成,推导了合理的、适用任何情况的强碱滴定一元弱酸的突跃范围计算公式,从而给出了一元弱酸被准确滴定的判据。     

一元强碱滴定混合一元弱酸的林邦滴定曲线方程及pHsp的计算

用物料平衡式MBE、质子条件式PBE、副反应系数和条件稳定常数等知识,推导出一元强碱滴定混合一元弱酸溶液的林邦滴定曲线方程并用其推导出第一、第二化学计量点pHsp1和pHsp2的计算公式.     

对强碱弱酸盐溶液pH与温度关系的研究

对强碱弱酸盐溶液加热可以促进弱酸根离子的水解,其溶液的pH增大的问题,通过实验对一元弱酸强碱盐、二元弱酸强碱盐、三元弱酸强碱盐进行研究,得出的结论是:随温度升高,溶液的pH减小.并对实验结果进行了理论分析,从而厘清加热促进弱酸根离子的水解与溶液pH变化的关系.     

多元弱酸（碱）混合体系缓冲容量的通用算法及其应用

一元或多元弱酸(碱)溶液体系存在主要由离解平衡决定的缓冲性质,而对不同pH值下缓冲容量的了解,将有助于我们对各种一元或多元弱酸(碱)缓冲性质的更好掌握,从而将对溶液平衡的深入研究,实验及教学产生实际意义。赵藻藩等基于Hesse的工作,推出了以酸碱组分的分布系数所表示的单个多元弱酸体系的缓冲容量公式。本文进一步推导并建立了由若     

一元弱酸溶液中氢离子浓度计算公式的使用条件

利用质子条件式（PBE）推导了一元弱酸溶液中氢离子浓度的各类计算公式，对它们的使用条件进行了解释。     

关于一元弱酸盐及弱酸溶液几个问题的系统论证

系统论证了等物质的量浓度或等pH的一元弱酸盐或一元弱酸溶液, 在加水稀释或加强酸过程中溶液pH变化情况与相应K之间的关系, 最终得出一个简单而统一的结论。     

一元弱酸溶液PH迭代计算新格式

一元弱酸溶液ｐＨ迭代计算新格式胡其英（重庆建筑大学６３００４５）一元弱酸溶液氢离子浓度（Ｈ）计算的准确公式是三次代数方程Ｈ￣３＋Ｋ＿２Ｈ￣２－（ＣＫ＿ａ＋Ｋ＿ｗ）Ｈ－Ｋ＿ａＫ＿ｗ＝０（１）其根的表达式较复杂，计算中一般不采用。如果采用迭代法，例如等来...     

离子强度对弱酸(碱)浓度平衡常数的影响

本文讨论了离子强度对不同弱酸（碱）浓度平衡常数的影响，指出在一定温度下，离子强度增大，将使中性分子形式的一元弱酸ＨＢ的浓度平衡常数Ｋｃａ增大；使中性分子形式的一元弱碱的浓度平衡常数Ｋｃｂ增大；使中性分子形式的二元弱酸Ｈ２Ｂ的浓度平衡常数Ｋｃａ１与Ｋｃａ２之间的比值减小。     

n元酸溶液pH精确计算的无量纲方程

本文提出一个n元酸溶液H~+离子浓度无量纲方程及其变形迭代公式。利用该公式可以较为方便地进行任何一种多元酸(或碱)溶液的pH精确计算。     

The modef ication of Spectrophotometric Method for Coordinetion Nucleophilic Systems

A modified spectrophotometric method for coordination nucleo-philic substitution reactions between two kinds of ligands of mono-nuclear complexes MZi, MLj is proposed, which introduces a simpler formula for calculation and may be applied to complex systems and the hydrolysis of metal ions.As an illustration of the proposed method, we determined the spectrophotometric data of seven competitive systems in the solutions of various pH and calculated the successive stability constants and molar extinction coefficients, and the results are in good agreement with each other. The effect of the hydrolysis of metal ions on determined results depends on (1 + Σβa H-a) and (Σβi c.Czi)     

一阶导数光谱法测定指示剂类多元酸离解常数

研究了铬天青Ｓ在不同ＰＨ缓冲溶液中的吸收光谱及一阶导数光谱，并据此拟定出一个测定各有离解常数的方法，推导出计算公式。测定方法简单，结果与文献值比较令人满意。     

A new scale of atomic electronegativities

A new formula for the calculation of atomic electronegativities from the atomic size and nuclear effective charge is proposed. The formula has the same dimensionality as the one used for the thermochemical scale. The calculated ionic and van der Waals atomic electronegativities are used for the interpretation of the bond nature in binary and coordination compounds (in particular, the bond ionicity is calculated in molecules and crystals of the AB type).Translated fromIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 1, pp. 32–37, January, 1993.     

Calculation of free energy landscapes: A histogram reweighted metadynamics approach

We present an efficient method for the calculation of free energy landscapes. Our approach involves a history‐dependent bias potential, which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram reweighting procedure a posteriori. Because of the presence of the bias potential, it can be also used to accelerate rare events. In addition, the calculated free energy landscape is not restricted to the actual choice of collective variables and can in principle be extended to auxiliary variables of interest without further numerical effort. The applicability is shown for several examples. We present numerical results for the alanine dipeptide and the Met‐Enkephalin in explicit solution to illustrate our approach. Furthermore, we derive an empirical formula that allows the prediction of the computational cost for the ordinary metadynamics variant in comparison with our approach, which is validated by a dimensionless representation. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011     

The Removal of Victoria Blue from Aqueous Solution by Adsorption on a Low-Cost Material

The use of perlite for the removal of victoria blue from aqueous solution at different concentration, ionic strength, pH and temperature has been investigated. Adsorption process is attained to the equilibrium within 1 h. It is found that the adsorption capacity of perlite samples for the removal of victoria blue increased by increasing pH and temperature, and decreased by expansion and ionic strength. The adsorption isotherms are described by means of the Langmuir and Freundlich isotherms. The adsorption isotherm was measured experimentally at different conditions, and the experimental data were correlated reasonably well by the adsorption isotherm of the Langmuir, and the isotherm parameters (Q _m and K) have been calculated for perlite samples as well. It is concluded that victoria blue is physically adsorbed onto the perlite. The removal efficiency (P) and dimensionless seperation factor (R) have shown that perlite can be used for removal of victoria blue from aqueous solutions, but unexpanded perlite is more effective.     

四硼酸钾水溶液结构

研究了298.15和323.15K广泛浓度范围内四硼酸钾溶液pH,并根据化学反应平衡常数和牛顿迭代法计算获得了溶液化学物种分布图.典型样品用拉曼光谱进行核实.研究表明,高浓溶液中存在主要化学物种是B4O5(OH)24-,次要化学物种是B3O3(OH)4-和B(OH)4-.用X射线散射法研究了298和323K高浓四硼酸钾溶液结构.用几何模型定量描述B4O5(OH)42-,B3O3(OH)-4和B(OH)-4离子内、离子间、分子间的相互作用,并用最小二乘法进行精修.模型计算和精修给出硼氧六元环内原子间距和配位数,并与晶体结构很好一致,表明高浓溶液中离子内有序程度较高.同时给出K+和硼酸根离子水合数和水合距离,以及接触离子对的结构信息,并进一步简单讨论温度和浓度变化对溶剂结构的影响.     

LINEAR COMBINATION OF UNIT ORBITAL APPROXIMATION (Ⅱ)——A QUANTUM CHEMISTRY METHOD FOR THE POLYMERS WITH NON-PERIODIC BOUNDARY CONDITIONS

In this article we give a new quantum chemistry calculation method, and get the eigenequation using the nearest neighboring approximation, and deduce the formula for calculating the ordered polymers with terminal functional groups. Using polyene as an example, the results calculated show that the method given in this article if efficient for the quantum chemistry calculation of ordered polymers with non-perlodic boundary conditions.     

Removal of methyl violet from aqueous solution by perlite

The use of perlite for the removal of methyl violet from aqueous solutions at different concentration, pH, and temperature has been investigated. Adsorption equilibrium is reached within 1 h. The capacity of perlite samples for the adsorption of methyl violet was found to increase with increasing pH and temperature and decrease with expansion and increasing acid-activation. The adsorption isotherms are described by means of the Langmuir and Freundlich isotherms. The adsorption isotherm was measured experimentally at different conditions and the experimental data were correlated reasonably well by the adsorption isotherm of Langmuir. The order of heat of adsorption corresponds to a physical reaction. It is concluded that the methyl violet is physically adsorbed onto the perlite. The removal efficiency (P) and dimensionless separation factor (R) have shown that perlite can be used for removal of methyl violet from aqueous solutions, but unexpanded perlite is more effective.     

New IUPAC (International Union of Pure and Applied Chemistry) recommendations on the measurement of pH - background and essentials

The IUPAC Recommendations on pH (1985) have serious metrological deficiencies (recommendation of two pH scales and of several pH definitions and procedures to measure pH). Background and essential features of new recommendations, which replace the 1985 document, are reported in this paper. The new document is strictly based on metrological principles. pH is defined (notionally) by the negative logarithm of the hydrogen ion activity according to S?rensen and Linderstr?m-Lang (1924), that is pH=-lg a(H). Because pH is a single ion quantity it is immeasurable and is therefore experimentally verified, with stated uncertainties, by pH(PS) values of primary standard buffer solutions. The assignment of pH(PS) is carried out in a Harned cell (without transference), which is defined as a primary method of measurement, and involves the Bates-Guggenheim convention. pH(PS) is thus a conventional quantity. Consideration of the uncertainty of the Bates-Guggenhein convention, however, permits its incorporation into the internationally accepted SI system of measurement. Comparison of the pH of secondary buffer solutions with pH(PS) values in recommended cells with transference yields secondary standards, whose pH(SS) can be traced back to pH(PS) and consequently to the definition of pH. The traceability chain is continued "downwards" by practical cells with transference containing glass electrodes for the measurement of pH(X) values of unknown solutions, for which three calibration procedures are recommended. The measurement of pH is thus represented by the traceability chain pH(X)-->pH(SS)-->pH(PS)-->pH as defined, each step having stated uncertainties. This hierarchical system of measurement excludes any pH 'scale'. Tabulated pH(PS) values are given as examples, and it is recommended that actual pH(PS) and pH(SS) be taken from certificates, which are to accompany each lot of certified reference material (CRM). Target uncertainties and examples of their calculation, a sign convention for pH cells and conventions for presenting cell schemes are given in the new document.