Concentration profiles and breakthrough curves in non-linear chromatography

The treatment of the non-linear isotherm in chromatography by one of the authors [1] is extended to other cases of practical interest. The original paper dealt with the case of an initially thin zone resulting in a Poisson distribution the asymmetry of which is a function of the plate number and the non-linearity constant. The present work shows that the same relations apply to initially thick zones and to the cases of washing and deposition leading to simple relations for breakthrough curves. For significantly non-linear isotherms other quasi-Gaussian distributions can give a better fit.     

SiO2·(CO)n(n=1～2)结构和属性的理论研究

用密度泛函理论详细地研究了SiO2·(CO)n(n=1～2)的结构和属性.研究表明,SiO2·CO是一个T形的具有C2v对称性的分子,SiO2·(CO)2具有C2对称性的分子;频率计算结果与实验值一致,CO在与SiO2成键过程中,C-O伸缩振动频率有所增加,说明静电势在复合过程中起了重要作用;基组重叠误差(BSSE)修正在计算相互作用能时不可忽视,相互作用能和解离能的计算以及NBO分析表明,SiO2·(CO)2中的SiO2与CO之间的作用相对SiO2·CO来说较弱;SiO2和CO2与CO的成键特点不同,主要是缘于SiO2与CO2的能隙不同.     

Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters

1 INTRODUCTION The bimetallic nanoclusters are of standing inte- rest since they can exhibit catalytic, electronic and optical properties distinct from those of corre- sponding pure nanoclusters[1～4]. Palladium and pla- tinum, well known for their catalytic properties, are often used as the catalyst in different fuel cells[5～8]. Several experimental results illustrate that for the oxygen reduction reaction (ORR), which is one of the primary reactions taking place in many fuel cells and…     

结晶聚合物中间层理论与实验佐证

概述了Ｆｌｏｒｙ和Ｙｏｏｎ由晶格模型出发，从理论上证明了结晶聚合物中间层的存在以及近年来许多学者采用多种实验技术确认中间层存在的事实。     

测量不确定度的研究和应用进展

综述了测量不确定度在国内外的研究及应用的进展，发现测量不确定度是现代误差理论的重要内容，是定量描述测量结果质量的重要指标。目前由ISO等七个国际组织提出的GUM(测量不确定度表述导则)已被各国广泛接受，国内外已有大量关于不确定度应用的文献。除GUM外，还存在其它几种不确定度评定模型。我国虽然对GUM存在重大疑义，并向有关国际组织提出了一些建设性的意见，但在方法的执行上目前仍然与国际社会保持了对GUM的一致态度。     

Atomistic Modeling of Silica Based Sol-Gel Processes

Density Functional Theory is used to study water, methanol, ethanol, TMOS, and TEOS molecules and the most important silica clusters participating in sol-gel processes. Calculated bond lengths, bond angles and electric dipole moments compare well with experimental data. The energy of these molecules is reported and used to discuss the energetics of the hydrolysis and condensation reactions. Molecular Dynamics is employed to simulate liquid water, methanol, ethanol, TMOS, TEOS and experimental sol-gel solutions. Calculated densities and enthalpies of vaporisation compare well with experimental data. Preliminary results are presented for MD simulations of sol-gel solutions.     

Gas chromatographic conditions for the linearity of the relationship between σT,t and tR in open tubes

The linearity of the relationship between σ_T,t² and (1 + k)² is studied with the view of using it for the evaluation of GC equipment. Based on appropriate analytical expressions it is concluded that in general this relationship is not linear and that practical procedures for column evaluation should be developed that take this non-linearity into account.     

A variable dimension algorithm for the linear complementarity problem

A variable dimension algorithm is presented for the linear complementarity problems – Mz = q; s,z 0; s _i z _i = 0 fori = 1,2, ,n. The algorithm solves a sequence of subproblems of different dimensions, the sequence being possibly nonmonotonic in the dimension of the subproblem solved. Every subproblem is the linear complementarity problem defined by a leading principal minor of the matrixM. Index-theoretic arguments characterize the points at which nonmonotonic behavior occurs.     

SiHCl3-H2气相外延生长Si单晶反应机理的理论研究

采用密度泛函理论计算方法, 在B3LYP/6-311G*水平下, 计算并得到了SiHCl3与H2反应各反应通道上各驻点的构型、振动频率和能量. 结果表明, 在气相中SiHCl3分解的通道d和SiHCl3与H2反应的通道c为竞争反应, 但其均未还原出Si原子, 只有衬底Si参与SiHCl3-H2的反应, Si原子才淀积在Si衬底上.