Spontaneous crystallization of potassium chloride from aqueous and aqueous‐ethanol solutions; Part 3: Model of the crystallization process

A model of spontaneous crystallization process was proposed. The model describes kinetics of the crystallization process after the end of the induction period. To test the model the published earlier data on crystallization and aggregation kinetics of potassium chloride at its spontaneous crystallization from supersaturated aqueous and aqueous‐ethanol solutions were used. It was found excellent coincidence of the experimental and theoretical data on concentration of the salt and the total number of crystals in solution at crystallization. Somewhat change for the worse was at the theoretical calculations of crystal size distribution at the end of the crystallization process. It indicated that the ways of calculation of size of crystals and their weight fraction in deposit were very approximate. The model allows predicting with satisfactory accuracy kinetics of crystallization using such general parameters of potassium chloride as the specific surface energy and the height of the nucleus‐bridges between crystals at coalescence. It needs further test of the model for other salts. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Evolution of droplet size distribution and composition in miniemulsions

A fundamental understanding of the formation, degradation and polymerization of miniemulsions has been hindered by difficulties in quantifying their monomer droplet size distribution (DSD). In this work, particle sizing techniques including capillary hydrodynamic fractionation, acoustic attenuation spectroscopy, surfactant titration, and microscopy were adapted to characterize miniemulsion DSDs. The key ingredient in miniemulsions is the costabilizer, a low water solubility compound that limits monomer diffusion from the smaller to larger droplets (Ostwald ripening). The DSD evolution of styrene miniemulsions employing hexadecane (HD) as costabilizer was characterized. With less costabilizer, droplets were initially smaller, but increased in average size with time, and their DSDs broadened. These changes were slowed with addition of extra surfactant after homogenization. After several days, the average droplet size increased to about 150 nm regardless of the amount of HD or surfactant used. The HD content of separated portions of centrifuged miniemulsions was measured and showed significant Ostwald ripening within minutes after preparation. The further evolution of the DSD is attributed primarily to droplet coalescence. Less composition change occurred with either higher HD content or post‐homogenization surfactant addition, both of which led to minimization of free energy, increasing stability. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 1529–1544     

纳米铜团簇在并合过程中尺寸和温度效应的分子动力学模拟

在嵌入原子势的框架下,采用分子动力学模拟研究了不同初始温度、不同尺寸纳米铜团簇的并合过程·记录了体系在并合过程中演变的快照,计算了并合过程中与体系构形相关的几何参量,揭示并合体系的温度随时间的变化·结果表明:相同初始温度条件下,随着团簇尺寸的变小,并合程度升高,并合过程中温度上升幅度变大;对同尺寸团簇,随着初始温度的升高,并合程度提高,处于液态的团簇并合程度明显高于处于固态的团簇的并合程度·     

梯度润湿表面上液滴定向迁移及合并行为的格子Boltzmann模拟

采用改进的格子Boltzmann方法,对梯度润湿性表面上液滴的定向迁移及合并行为进行了数值模拟,该模型在精度和稳定性上都有很大改善,同时,研究了梯度润湿性表面上液滴定向迁移和合并的动力学特性,并对液滴尺寸及润湿梯度对液滴动力学特性的影响规律进行了分析。数值结果表明,液滴在梯度润湿性表面运动时会发生形变,且动态接触角逐渐减小。润湿梯度对液滴定向迁移行为有显著影响,润湿梯度越大,液滴左右侧接触线位移越大,润湿长度增加越快。但是液滴尺寸对接触线位移影响较小。润湿梯度对液桥宽度基本无影响,但对液滴初始合并时间有显著影响。     

三类图的拉普拉斯谱半径的极限点

将图的结构与对应的拉普拉斯矩阵相结合,研究其拉普拉斯特征多项式。根据拉普拉斯特征多项式的特征求出了图的拉普拉斯谱半径的极限点。利用图经粘连运算后的拉普拉斯特征多项式以及图的拉普拉斯谱半径的上界和下界,证明了三类图的拉普拉斯谱半径的极限点的存在性,证明了n→∞时图类的拉普拉斯谱半径是某方程的最大根。     

Motion,deformation, and coalescence of ferrofluid droplets subjected to a uniform magnetic field

In this article, we present the motion, deformation, and coalescence of ferrofluid droplets suspended in a nonmagnetic fluid, subjected to a uniform magnetic field in both vertical and horizontal directions. A coupling between the simplified multiphase lattice Boltzmann method and the self-correcting scheme is constructed to numerically solve the two-dimensional flow field and the magnetostatics equations, respectively. The Cahn-Hilliard equation is employed to seize the diffuse interface between magnetic and nonmagnetic fluids. In order to validate the model, deformation of a ferrofluid droplet suspended in nonmagnetic fluid is simulated as a test case and the results are compared with numerical and experimental results. Furthermore, a detailed analysis on the behavior of falling ferrofluid droplets and the coalescence between a pair of ferrofluid droplets under the effect of different magnetic fields and different droplets configurations are also presented in this article. The results provide significant insight and a better understanding of these phenomena. It is found that for higher values of magnetic bond number and susceptibility, the droplet deformation is significant and the falling process is faster while a reverse behavior is observed for higher values of Eötvös number. Moreover, the magnetic energy density exhibits an interesting behavior in the vicinity of the droplets. It is concentrated between the droplets with a nonuniform distribution when the droplets are close to each other.     

岩石裂纹演化过程中围压效应的数值模拟

应用岩石破裂过程分析程序分析了侧压对预制两个平行裂纹岩样中岩桥区裂纹的扩展、贯通和相互作用机制的影响,并对岩样。受载状态与其特征应力和峰值强度的关系进行了探讨,模拟结论与相关的实验结果相吻合。     

富勒烯形成机理的研究进展

富勒烯的形成机理多年来一直是富勒烯科学研究的焦点问题,科学家们用大量的理论计算和实验工作来探索富勒烯的形成过程,并提出了多种模型和可能机理．根据富勒烯形成途径的不同,这些机理可分为“自下而上”、“自上而下”或“先上后下”3种生长方式,但是由于缺乏足够的实验证据,至今还没有一种机理得到实验事实的完全证明并被普遍接受．本文就近年来有关富勒烯形成机理的研究进行了归纳阐述,并概述了其中影响较大的几种机理．     

Modeling reactive blending: An experimental approach

We present an experimental study of polymer–polymer reaction kinetics at the interfaces between two immiscible polymer phases under flow in a batch mixer of type Haake Rheocord. To that end, we have developed a model chemical system that is composed of a mixture of polystyrene (PS) and poly(methyl methacrylate) (PMMA). A small fraction of PS bear hydroxyl terminal group (PS-OH) and that of PMMA contain nonclassical isocyanate moieties that are randomly distributed along the PMMA chains (PMMA-r-NCO). This reactive system is particularly pertinent to modeling practical reactive blending processes because the amount and rate of copolymer formation can be determined with great accuracy (on the order of ppm). This study shows that the overall reaction rate is controlled primarily by interfacial generation through convective mixing. Most reaction and morphological development are accomplished within a very short period of time (1–3 min). For a PS/PMMA (60/40) reactive blend, the ultimate size of the PMMA particles is as small as 0.2 μm and is reached within 2 to 3 min. A surface coverage of about 0.5 of the PMMA particles by a monolayer of the copolymer is enough to prevent dynamic coalescence, whereas a much higher surface coverage is needed to eliminate static coalescence. In the nonentangled regime (M_n of the PS-OH = 7800 g/mol), temperature has a significant effect on the reaction rate, while it has little effect in the entangled regime (M_n of the PS-OH = 53,200 g/mol). © 1998 John Wiley & Sons, Inc. J. Polym. Sci. B Polym. Phys. 36: 2153–2163, 1998