流体熵相关性质的Monte Carlo模拟新方法

提出了用于计算实际体系熵相关性质的Monte Carlo多级取样分子模拟方法. 应用这一方法, 对硬球流体的化学势及Helmholtz自由能进行了估算, 得到了满意的结果. 计算化学势时, 不存在通常试验粒子方法所遇到的高密度问题. 该方法特别适合规律性的系统研究, 较之普通模拟方法要有效得多. 模拟得到的硬球体系无限稀释组份的超额化学势与对比直径的关系, 在相变区域为一条双凹曲线; 无论是在相变区还是在单相区, Carnahan-Starling公式对这一关系的描述均有较大偏差.     

Surface mixed adsorption films of 2,4,6- trimethylphenol–2,4,6-trichlorophenol at aqueous solution/air interface

 The results of experimental studies of the adsorption at the solution/air interface from an aqueous mixture: 2,4,6-trimethylphenol–2,4,6-trichlorophenol are presented. The surface properties of the above-mentioned mixture were studied by surface potential and surface tension measurements. These measurements were carried out as a function of the concentration of 2,4,6-trimethylphenol aqueous solution at a constant concentration of 2,4,6-trichlorophenol. Using the results obtained and based on the Gibbs equation, Helmholtz formula and Motomura’s method the relative surface excesses of adsorbed substances, effective dipole moments, surface molar fractions of solutes and miscibility of adsorbed films were determined. Received: 7 November 1997 Accepted: 26 February 1998     

An algorithm for the calculation of the electrostatic repulsion between surface coated with a charge membrane

We propose a numerical procedure for the calculation of the electrostatic repulsion force between two identical, parallel surfaces immersed in anab electrolyte solution. These surfaces are coated with an ion-penetrable membrane carrying fixed charges. The amount of fixed charges is governed by the dissociation of the functional groups in the membrane phase. The effect of pH on the degree of dissociation of these functional groups is taken into account. The difficulty of extensive use of Jacobi elliptic function in the numerical treatment of Poisson-Boltzmann equation can be circumvented by resorting to the present algorithm.     

Characterization and properties of the copper(II/I) complexes of macrocyclic hexathiaether ligand [21]aneS6

The copper(II/I) complexes of hexathiaether macrocyclic ligand, 1,4,8,11,15,18-hexathiacyclohenicosane ([21]aneS₆), were synthesized, and characterized by electrochemical and spectroscopic techniques. Cyclic voltammetric studies indicate that Cu([21]aneS₆)^2+/+ forms a reversible one-electron redox couple. The electrochemical potential obtained for Cu([21]aneS₆)^2+/+ (E^f = 0.89 V, against SHE) was found to be the highest potential reported to date for a Cu^2+/+ macrocyclic system in aqueous solution. By employing the Nernst equation, we can infer that the practical upper limit for formal potential of Cu(II/I)L systems maybe close to this high value. Stability constant data obtained for these complexes indicate that Cu([21]aneS₆)⁺is 12 orders of magnitude greater in stability than that of Cu([21]aneS₆)²⁺ indicating the favorable nature of this large macrocyclic ligand towards formation of Cu(I) complexes over Cu(II) complexes. Crystal structure of Cu([21]aneS₆)⁺ ( Fig. 2) shows that four sulfurs adjacent to one another are coordinated to Cu⁺ ion in this complex. Bond angles and distances calculated for the crystal indicate that it is a distorted tetrahedron, a geometry commonly encountered by Cu(I) complexes. This is the first report of synthesis and characterization of a metal coordinated [21]aneS₆ complex.     

含有陡峭势阱和凹凸非线性项的Kirchhoff型问题的多重正解*

在这篇文章中, 作者研究涉及凹凸非线性项的Kirchhoff型问题-(a + b ∫R3|▽u|²dx) Δu + λV (x)u = μf(x)|u|^q?2u + |u|^p?2u, x ∈ R³,u ∈ H¹(R³),其中a,b > 0 是常数, λ, μ > 0 是参数, 1 < q < 2, 4 < p < 6 且 V 是一个非负连续位势. 在f(x) 和 V 的合适条件下,此问题正解的存在性和集中性能够通过Nehari 流形和Ekeland 变分原理得到.     

光氧化还原碘盐引发阳离子固化的研究

合成了二苯基碘六氟磷酸盐光引发剂。研究了染料的种类和浓度对碘盐引发阳离子光固化速度的影响，用光致电子转移（光氧化还原）理论解释了这些光敏染料的光敏机理。     

Potential reduction method for harmonically convex programming

In this paper, we introduce a potential reduction method for harmonically convex programming. We show that, if the objective function and them constraint functions are allk-harmonically convex in the feasible set, then the number of iterations needed to find an -optimal solution is bounded by a polynomial inm, k, and log(1/). The method requires either the optimal objective value of the problem or an upper bound of the harmonic constantk as a working parameter. Moreover, we discuss the relation between the harmonic convexity condition used in this paper and some other convexity and smoothness conditions used in the literature.The authors like to thank Dr. Hans Nieuwenhuis for carefully reading this paper and the anonymous referees for the worthy suggestions.     

Hydrodynamic thickness and deformational properties of adsorption layers of poly(ethyleneoxides)

From the measurements of surface potentials of quartz capillaries before and after adsorption of poly(ethylene oxides) (PEO) of various molecular mass, an assessment of the equilibrium hydrodynamic thickness of the adsorption layers has been obtained. The results have been compared with those of independent measurements of . The flow of the polymer solution under increasing pressure drops at the ends of a capillary, which causes the corresponding shear stress () on the surface of adsorbed PEO layers, results in the deformation of the latter, which manifests itself in decreasing 5. The values decrease by several times when the shear stress rises to 2×10₂ N m^–2. Such values of have been obtained using thin capillaries (r = 5÷6 mm) and by application of the capillary electrokinetic method with pressure drops up to 5÷6 MPa.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 31–37, January, 1994.     

Virial expansion for a polymer with a realistic pair-potential interaction

No modern theory of polymer excluded volume adequately describes the crossover from poor solvent to good solvent conditions; a fundamental difficulty is a singularity in the binary cluster integral. Mayer expansion techniques are applied to a model with a pair interaction between monomers to clarify the distinction between geometric and solvent contributions to excluded volume. Detailed calculations are undertaken for a hard-core potential and a mimic Lennard-Jones potential. The significance of the singularity in the binary cluster integral for calculations in the crossover regime is discussed.