纳滤膜对电解质溶液分离特性的理论研究(II): 混合电解质溶液

假定纳滤膜具有狭缝状孔, 使用纯水透过系数、膜孔径及膜表面电势来表征纳滤膜的分离特征, 用流体力学半径和无限稀释扩散系数表征了离子特性. 采用扩展Nernst-Planck方程、Donnan平衡模型和Poisson-Boltzmann理论描述了混合电解质溶液中离子在膜孔内的传递现象, 计算了三种商用纳滤膜(ESNA1-LF, ESNA1和LES90)对同阴离子、同阳离子和含四种离子的混合电解质体系中离子的截留率, 并与实验数据进行了比较. 计算结果表明, 电解质溶液中离子在纳滤膜孔内传递的主要机理是离子的扩散和电迁移, 纳滤膜对混合电解质溶液中离子的分离效果主要由空间位阻和静电效应决定. 该模型在低浓度时对含一价离子的混合电解质溶液通过纳滤膜的截留率计算结果比较准确, 但对高浓度或含高价离子的混合电解质溶液则偏差较大.     

Mutual solubilities of hydrocarbons and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.     

Tafel slopes from first principles

Tafel slopes for multistep electrochemical reactions are derived from first principles. The derivation takes place in two stages. First, Dirac’s perturbation theory is used to solve the Schrödinger equation. Second, current–voltage curves are obtained by integrating the single-state results over the full density of states in electrolyte solutions. Thermal equilibrium is assumed throughout. Somewhat surprisingly, it is found that the symmetry factor that appears in the Butler–Volmer equation is different from the symmetry factor that appears in electron transfer theory, and a conversion formula is given. Finally, the Tafel slopes are compiled in a convenient look-up table.     

水在纳米管道中流动行为的分子动力学模拟

采用分子动力学方法模拟了纳米管道内水分子的流动行为. 考察了压强差、 管道直径和管道长度对通量的影响, 验证了流体在直径为2～2.8 nm管道中的流动行为符合Hagen-Poiseuille(HP)方程. 研究发现, 末端效应具有长度依赖性, 对于较短的管道其末端效应更为显著. 为了深入了解真实非均匀管道的流动行为, 使用直径不同的2种管道以不同的连接顺序组合成4种非均匀管道模型, 最终得到了不同的流量. 提出了二元管道模型, 对非均匀管道内的流动行为进行了初步探讨.     

Isometric crystallization of stretched poly(e-caprolactone) sheets for medical applications

Low melting temperature thermoplastic sheets based on poly(e-caprolactone) (PCL) can be formed directly on the patient and are used as immobilization device (mask) in the radiation therapy. The immobilization mask is allowed to harden in isometric conditions on the body at room temperature. A new method for isometric crystallization kinetics of thermoplastic polymer sheets is developed using a tensile-strength instrument. The isometric crystallization method allows investigating the shrinkage force on time of crystallization of stretched samples of thermoplastic polymer sheets or immobilization medical devices. The dependence of the shrinkage force on time is described by Avrami equation and the kinetics parameters of isometric crystallization are calculated. This revised version was published online in July 2006 with corrections to the Cover Date.     

Evaluation of defect induced surface heterogeneity in Metal-Organic Framework materials with alkali dopants employing adsorption isotherm modelling

In this article, an assessment of surface structural heterogeneity in porous metal organic framework (MOF) structure has been demonstrated by employing the methane and carbon-dioxide adsorption isotherms data. The virgin MIL-101-(Cr) MOF was synthesized by the hydrothermal method and defects were induced in the MOF structure by doping with various alkali (K, Na, Li) cations. The synthesized MOFs were characterized by XRD, SEM, EDX and BET measurement techniques. In order to understand the defect induced surface heterogeneity by alkali cation dopants, the surface energy distributions for CH₄ and CO₂ adsorptions on MOFs were measured by Dubinin – Astakhov model equation. The surface heterogeneity is mainly controlled by the limiting uptakes of adsorbates, the polarizability of adsorbates and the adsorbate-adsorbent interaction energy.     

斜波压缩下HMX晶体的弹塑性行为

开展了（010）、（011）晶向HMX晶体的斜波压缩实验,获得了约15 GPa压力下的速度响应剖面。实验结果表明,HMX单晶存在明显弹塑性转变行为,且速度波形有下降趋势,这是材料的黏性效应导致,材料的弹性极限随着样品厚度增加而变化,不同晶向的材料动力学特性存在差异。结合Hobenemser-Prager黏弹塑性本构关系和三阶Birch-Murnaghan物态方程开展了HMX晶体斜波压缩物理过程的数值模拟,计算结果可以很好地描述HMX晶体的弹塑性转变这一物理过程。     

脆性断裂的微观机理和非平衡统计特性

Ⅰ.引言如何才能将断裂的微观机理与宏观特性结合起来,把断裂理论建立于微裂纹演化的微观动力学基础上,从而统一导出所有重要的宏观力学量并以某些更基本的物理量表示之?这是人们为实现材料的强度和韧性设计必需解决的一个重要理论课题。就脆性断裂来说,尽管现有几个主要代表性的理论如断裂力学理论、位错理论和统计理论都各取得一定成就,但就其理论框架来说,由于明显的局限性,却难以发展成可供指导设计的理论。因此,人们在探索微观与宏观相结合的断裂理论。最近的工作表明:从微裂纹演      

非线性时滞动力系统的研究进展

具有时滞的动力系统广泛存在于各工程领域．本文从动力学角度对时滞动力系统的研究进展作一综述,内容包括时滞动力系统的特点、研究方法、动力学热点问题的研究进展等．由于时滞动力系统的演化趋势不仅依赖于系统的当前状态,还依赖于系统过去某一时刻或若干时刻的状态,其运动方程要用泛国微分方程来描述,解空间是无穷维的．即使系统中的时滞非常小,在许多情况下也不能忽略不计．对于非线性时滞常微分方程,目前的研究思路基本上与常微分方程系统理论相平行．主要研究方法可分为时域法和频域法,前者包括Ｔａｙｌｏｒ级数法,中心流形法,Ｐｏｉｎｃａｒｅ映射法等,后者包括Ｎｙｑｕｉｓｔ法等．目前对这类系统的动力学研究主要集中在稳定性、Ｈｏｐｆ分岔、混沌等方面．研究表明：时滞动力系统具有非常丰富和复杂的动力学行为,如单变量的一维非线性时滞动力系统可发生混沌现象,与用常微分方程描述的系统有本质性差别．另一方面,人们可巧妙地利用时滞来控制动力系统的行为,如时滞反馈控制是控制混饨的主要方法之一．最后,本文展望了存在的一些问题以及近期值得关注的研究．     

椭圆平片裂纹前沿应力强度因子解析解的超奇异积分方程方法

对无限大三维均质弹性体中任意平片裂纹的超奇异积分方程,巧妙地引入椭球坐标系和利用裂纹表面位移间断人有平方根的特性,获得了受任意方向均布压力作用下椭圆平片裂纹问题的超奇异积分方程的解析解。运用这些解析解和应力强度因子的定义,得到了裂纹前沿Ⅰ型、Ⅱ型和Ⅲ型和应力强度因子的精确表达式,所得结果与现有精确解完全一致。