Solvation of amino acid residues in water and urea-water mixtures: Volumes and heat capacities of 20 amino acids in water and in 8 molar urea at 25°C

The limiting partial molar volumes V ^o and heat capacities C _p ^o of 20 amino acids have been determined in water and in 8 molar urea at 25.0°C using flow calorimetry and flow densimetry. The side chain contributions to V ^o and C _p ^o were obtained as the difference between the properties of the various amino acids and those of glycine, both in water and in 8M urea. The solvent accessible surface area of the amino acid residues were obtained using a method developed by Hermann, and the total surface areas were separated into their hydrophobic A _Hb and hydrophilic components. In water, C _p ^o values for the various residues C _p ^o (R) were found well correlated with A _Hb , though much less so in the urea solution. Hence, C _p ^o (R) values, in water yield a good estimate of side chain hydrophobicity, but the (waterurea) transfer heat capacities appear strongly affected by specific solvation effects in the urea solution.Presented at the sixth Italian meeting on Calorimetry and Thermal Analysis (AICAT) held in Naples, December 4–7, 1984.     

实验室废液的回收及效果评价——以“铬废液回收及评价”为例

This paper introduces an experiment about waste liquid recovery and effect evaluation in laboratory. Through this experiment, the basic operations of crystal preparation, chemical analysis and instrumental analysis are further consolidated. At the same time, it allows students to experience a series of possible problems of condition selection and control in the process of waste liquid treatment. We hope to improve the students' ability to analyze and solve problems, enhance their interest in learning, and strengthen their humanistic education.     

Quantitative surface analysis performed with an imaging photoelectron spectrometer

The paper gives an outline of the basic principle of our imaging technique for XPS. The advantage of the concept is its excellent applicability to quantitative pixel information. This idea is verified by two examples which are representative for routine problems in XPS. These are quantitative surface analysis and determination of overlayer thicknesses. A lateral resolution of at least 0.2 mm is achieved and thus a pixel size of 0.2 mm × 0.2 mm can be quantified automatically by means of numerical algorithms without need of reference samples.Dedicated to Professor Günther Tölg on the occasion of his 60th birthday     

利用偏钛酸浆料制备大比表面纳米管钛酸工艺的研究

以偏钛酸浆料为原料通过水热法合成了纳米管钛酸,并采用TEM,比表面积测定仪等分析手段观察其形貌和管径大小,测定了其比表面积和孔体积.同时运用正交实验法考察了反应温度、反应时间对纳米管钛酸比表面积和孔体积的影响.实验结果表明,所制备的纳米管钛酸平均比表面积高达 340m2 /g,最佳的制备工艺是:工业碱NaOH的质量分数为 25. 7 %、偏钛酸浆料的质量分数为 17. 1 %、后处理酸度为pH=1、反应温度为 120℃、反应时间为 20h.     

Fast,approximate algorithm for detection of solvent-inaccessible atoms

Up to about half of the atoms in biopolymers are inaccessible to solvents. If such atoms can be rapidly identified, time can be saved in the subsequent computation of atomic surface areas. A quick, approximate method, termed buried atom elimination (BAE), was developed for the detection of such atoms. Following the literature, the method makes use of a Gaussian function to calculate the neighbor density in four tetrahedral directions in 3-dimensional space, sometimes twice with different orientations. In macromolecules, our method detects between 63 and 81% of the buried atoms but also incorrectly classifies 2–8% of the exposed atoms as buried. These misidentified atoms all have small solvent-exposed (accessible) surface areas (SASAs): their surfaces sum to a maximum of 0.5% of the molecular SASA, and their maximum atomic SASA is 5.1 Ų. Using our recently reported LCPO method for computing atomic surfaces, which is one of the fastest available, the use of BAE increases the overall speed of computing the atomic SASAs by a factor of up to 1.6 for surfaces only and 1.9 when first and second derivatives are computed. BAE decreases the LCPO average absolute atomic error from about 2.3 Ų to about 1.7 Ų (average for larger compounds). BAE was introduced into the MacroModel molecular modeling package and tests show that it increases the efficiency of first- and second-derivative energy minimizations and molecular dynamics simulations without adversely affecting the stability or accuracy of the calculations. BAE parameters were developed for the most important atom types in biopolymers, based on a parameterization set of 18 compounds of different size (33–4346 atoms) and class (organics, proteins, DNA, and various complexes), consisting of a total of 23,186 atoms. ©1999 John Wiley & Sons, Inc. J Comput Chem 20, 586–596, 1999     

High-performance organic electrolyte supercapacitors based on intrinsically powdery carbon aerogels

Powdery carbon aerogel with an ideal hierarchical pore structure shows impressive capacitive performances when utilized as electrodes for organic electrolyte supercapacitors.     

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.     

Summary of ISO/TC 201 standard: ISO 19668—Surface chemical analysis—X‐ray photoelectron spectroscopy—Estimating and reporting detection limits for elements in homogeneous materials

This International Standard specifies a procedure by which elemental detection limits in X‐ray photoelectron spectroscopy (XPS) can be estimated from data for a particular sample in common analytical situations and reported. This document is applicable to homogeneous materials and is not applicable if the depth distribution of elements is inhomogeneous within the information depth of the technique.     

Estimation of oxyhydroxide specific surface area using the amounts of OH groups adsorbed

A procedure for pH-metric determination of the limiting adsorption of OH groups (A _OH) by Fe^III, Zr^IV, Cr^III, and In^III oxyhydroxide hydrogels from 0.1 and 1.0 M solutions of NaCl is described. Data on the molecular area occupied by a single OH group on the hydrogel surface (S _OH) and the S _spec values, which were calculated from A _OH and S _OH, are presented. The S _spec value does not depend on the pH of hydrogel precipitation; the true S _spec value can be determined only from sorption of the OH groups at the actual point of zero charge of the hydrogel. The A _OH values for hydrogels were found to change only slightly during aging of hydrogels in electrolyte solutions.     

聚丙烯酸甲酯功能基团的微区分析

研究了一种测定聚丙烯酸甲酯上酰肼基团分布的新方法。将功能化的聚丙丙烯酸甲酯类树脂上的酰肼基团与Cu^2 络合,利用X射线能谱微区分析对树脂上Cu^2 的存在部分及分布进行分析,从而确定树脂上酰肼基团的存在部位及分布情况。结果表明：在交联度及其他成分相同时,树脂表面及断面的酰肼化程度有很大差异。