检索CAS化学物质数据库的必要性和方法

以ＤＩＡＬＯＧ系统为例,讨论了检索ＣＡＳ化学物质数据库的必要性和方法。     

某些有机物在氧化物载体表面的自发单层分散

自发单层分散原理已在载负型催化剂制备、再生等方面得到越来越广泛的应用[1，2]．许多氧化物和盐类可以在载体表面形成单层分散或亚单层分散．有些分散物与载体混合后在低于其熔点的温度下处理，就可以自发分散到载体表面[1，3]．这一现象通过XRD、LRS、XPS、SIMS、ISS、EXAFS     

Intrachain and Interchain Interactions in Polystyrene: Dilute and Semidilutc Solutions

Thestudiesofpolymersolutionpropertiesfromdilatetoconcentratedsolutionbyfluorescencetechniquehaveattractedmoreattentionsinrecentdecadesl'2.InordertoinvestigateintrachainandinterchainilltCractionsindilutesolutionregion,pyrenewasusedaslabelsattachedtopolystyrene,whichwasintenselyfluorescentwithalongfluorescentlifetime3.Inthepresentwork,thepolystyreneattachedwithpyrenylgroupshadanunfavourablestrUcturetothenearestneighborexcimerformationwiththepyrenylgroupsseparatedbymorethanthreeatomsalongthechain…     

超临界水的分子动力学模拟

采用分子动力学(MD)模拟的方法对超临界条件下水的结构及扩散性质进行了研究.模拟结果表明超临界条件下水分子之间的氢键作用明显减弱,分子极性大大降低.扩散性质与常温下相比,其大小约上升了两个数量级.     

Analysis of critical points on the potential energy surface

A simple classification scheme is proposed for critical points, based only on rankr and signatures of the (n,n)-matrixG of harmonic force constants. The determination ofr ands, e.g. by the well-known factorizationG=L ^T gL (L: triangular matrix,g: diagonal matrix), has several theoretical as well as practical (computational) advantages over the inspection of eigenvalues ofG, so far used in quantum chemistry. The eigenvalues are sufficient butnot necessary for a classification whereas rank and signature are the only necessary and sufficient prerequisites for solving the task. For the purpose of presenting a working example, by calculating only a 2×2 torque constant matrix, it is shown that the coplanar ethylbenzene is unstable in the CNDO/2 picture.     

Concentrated electrolyte solutions at high temperatures and pressures

A survey is given of recent experimental results obtained from high-temperature, high-pressure investigations with water, aqueous solutions, and ionic fluids. Data on the static dielectric constant of water to 550°C and 5 kbar are given and discussed with respect to their relation to water structure. Infrared and Raman spectra of HDO in pure water have been obtained to 400°C and 4 kbar, which give information on hydrogen bonding. Xe–H₂O and CO₂–H₂O mixtures were investigated in the infrared. Ni(II) and Cu(II) complexes were investigated by absorption spectroscopy in aqueous solutions of high chloride content to 350°C and 2–6 kbar. The gas-liquid critical point of ammonium chloride was found at 880°C and 1635 bars. This fluid appears to be predominantly ionic even in the critical region. The possibility of converting pure polar fluids such as ammonia and water into concentrated ionic solutions by self-ionization at very high pressures is mentioned.This paper was presented at the symposium, The Physical Chemistry of Aqueous Systems, held at the University of Pittsburgh, Pittsburgh, Pennsylvania, June 12–14, 1972, in honor of the 70th birthday of Professor H. S. Frank.     

磷脂酰胆碱水溶液CMC的测定

磷脂酰胆碱水溶液ＣＭＣ的测定陈鲁生周武姜云生（山东师范大学化学系济南２５００１４）关键词磷脂酰胆碱临界胶束浓度磷脂酰胆碱是一种天然生物两性表面活性物质，也是一种重要的生命物质，具有广泛的用途［１］，由于磷脂酰胆碱的水溶性较差，所以较长时间以来对其溶液...     

壬基酚聚氧乙烯醚型Gemini季铵盐表面活性剂的合成及其表面性质的研究

合成了系列壬基酚聚氧乙烯醚型Gemini季铵盐表面活性剂(GNPQA), 用核磁、红外和元素分析对它们的结构进行了表征, 考察了反应条件对转化率的影响, 并用表面张力法和稳态荧光探针法对GNPQA的表面性能及胶束聚集数(N)进行了研究. 结果表明, 较优的反应条件: 反应时间为12 h, 反应温度为70 ℃, 反应原料摩尔比为n(双聚壬基酚聚氧乙烯醚)∶n(三乙胺)∶n(环氧氯丙烷)＝1∶1∶1; GNPQA的临界胶束浓度(CMC)值较相应的单体壬基酚聚氧乙烯醚型季铵盐表面活性剂(NPQA)降低了1～2个数量级, 显示了较高的表面活性; 当GNPQA溶液浓度为5～9倍CMC时, N值随浓度增大而线性增大; 随着氧乙烯(EO)单元数的增长, GNPQA的CMC和N值均逐渐减小; 结合GNPQA的表面性能参数和N值的变化规律, 探讨了这类表面活性剂表面及胶束聚集体的结构形态.     

Partitioning behaviour of organic compounds between ionic liquids and supercritical fluids

Applications and prospects of two-phase, tuneable solvent systems composed of ionic liquids (ILs) and supercritical fluids with an emphasis on supercritical carbon dioxide (scCO(2)) are reviewed. The IL-scCO(2) biphasic systems have increasingly been used in diverse fields of chemistry and technology, and some examples of these applications are mentioned here. Rational design of such applications can obviously benefit from pertinent data on phase equilibria including the partition coefficients of the prospective products and reactants between the two phases. Therefore, a reliable technique to measure the limiting partition coefficients would be of value. Here, the pros and cons of supercritical fluid chromatography in this respect are discussed. An overview of methods for predictive thermodynamic modelling of binary (IL-scCO(2)) and ternary (solute-IL-scCO(2)) systems is also included.     

Prediction of critical transitions of ternary mixtures containing ammonia and n-alkanes

The analysis of the critical transitions that occur in ternary mixtures is important to describe their physical behavior. It also enables the phase behavior of multi-component mixtures at high temperatures to be inferred. The objective of this work was to identify the critical transitions that occur in ternary mixtures containing ammonia and n  -alkane. The mixture’s critical loci were obtained and tested for stability using thermodynamic criteria expressed in terms of the Helmholtz free energy. Two equations of state were used to represent the Helmholtz free energy: the Carnahan–Starling–Redlich–Kwong (CSRK) and the Simplified Perturbed Hard Chain Theory (SPHCT). In order to identify the existing critical transitions, profiles of the critical loci were calculated along constant compositional ratios χ=x₁/x₂$\chi =x_1/x_2$. Some of the curves depict higher order critical transitions between liquid–liquid and gas–liquid critical point regions, or two different liquid–liquid critical regions. One of the critical transitions found could be considered as a new sub-class within existing classifications for ternary mixtures proposed by Sadus [R.J. Sadus, J. Phys. Chem. 96 (1992) 5197–5202].