封闭系统中的浸润相变

本文讨论了两平行墙之间的流体在温度、体积和粒子数固定的条件下发生的浸润相变,所得结果表明,封闭系统与开放系统的浸润相变现象不同,本文的理论讨论与Monte-Carlo模拟所得结论一致。 关键词：     

多形性相变的分子动力学模拟

 本文利用分子动力学方法研究了KCl晶体在ρ＝ρ₀时的温度相变。面心立方（fcc）和体心立方（bcc）两种结构的径向分布函数随温度的变化的情况说明，在高压下，发生着bcc结构相fcc结构的转变，bcc结构是不稳定的。为了选取合理的势参数，利用了分子动力学程序在T＝0时的性质，计算了NaCl和KCl晶体的零温状态方程，研究了它们在压力作用下发生的多形性相变。计算表明，NaCl和KCl晶体将分别于18.8 GPa和5.9 GPa发生从fcc到bcc的多形性相变，这些值相当接近实验结果。着说明本文选用的势参数势有一定精度的。     

混合流体浸润相变的研究(Ⅰ)——二元系统的两相共存态

本文对二元Sullivan系统两相共存时的浸润相变性质进行解析研究。结果表明,系统相变的性质十分敏感地依赖于模型的参数。本文所用的方法可以方便地用于二元Sullivan系统多相共存的情况。     

墙的力程加长有利于一级浸润相变的反例

迄今讨论的浸润相变模型中,墙的力程加长总是有利于一级相变而不利于二级相变。本文提出了一个可以解析地讨论的反例。 关键词：     

用积分方程方法决定胶粒之间的空耗势

用硬球模中性胶体粒子 ,数值求解双组分Ornstein Zernike积分方程 (当大的中性胶体粒子的浓度为零时 ) ,用来决定悬浮在溶剂 (用小的硬球模拟 )中两个胶粒之间的空耗势 .所预言的空耗势与文献的模拟数据和实验数据能很好地符合 .研究发现 ,基于空耗势的有效一组分Hansen Verlet一相相变标准完全不能预言双组分系统的液 固相变 .讨论了导致这种现象的原因 :Hansen Verlet一相相变标准不能自地处理有效一组分系统中固相与液相的体积能     

混合流体浸润相变的研究(Ⅲ) 二元系统的四相共存态

本文讨论二元Sullivan系统的一个特殊状态——二元四相系的浸润相变性质,该系统的许多性质可以通过对两个二元二相系的讨论而得到。结果表明:这一系统同时存在一级相变和二级相变。     

混合流体浸润相变的研究(Ⅲ)——二元系统的四相共存态

本文讨论二元Sullivan系统的一个特殊状态——二元四相系的浸润相变性质,该系统的许多性质可以通过对两个二元二相系的讨论而得到。结果表明:这一系统同时存在一级相变和二级相变。 关键词：     

一种可能存在的两分量任意子模型

本文提出了一个可能存在的两分量任意子模型,在玻色表象下给出了多体波函数的一般形式.我们分析了规范矢势引起的相互作用,通过将规范矢势类比于一个二维静电场,发现这个两分量任意子模型近似等价于一个二维两分量库仑气体,在低温下可能发生 Kosterlitz-Thouless 相变.     

谈谈浸润相变

浸润相变通常指液体在固体表面上所发生的从部分浸润状态到完全浸润状态的转化。简要介绍了与这一现象有关的概念，性质和具体应用，描述了实验上对浸润状态的测量，并说明了与浸润相变有关的一些现象。另外，还介绍了所谓和学方法对Ｓｕｌｌｉｖａｎ流体浸润相变的理研究，即通过数学类比，将变这一热力学问题化成保守势场中经典粒子运动的力学问题来研究。     

高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

 运用基于密度泛函理论（DFT）的平面波赝势方法（PWP）,结合局域密度近似（LDA）以及广义梯度近似（GGA）,系统地研究了ZnO的纤锌矿结构（B4结构）,NaCl结构（B1结构）和CsCl结构（B2结构）在不同压强下的几何结构、弹性性质和吸收光谱。详细研究了ZnO发生的两次相变（B4→B1及B1→B2相变）,得到了不同近似下的相变压强,以及两次相变过程中其弹性常数随压强的变化,并分析了这种变化与相变的关系。发现在高压作用下,ZnO的吸收光谱发生蓝移。通过计算结果和实验结果的比较可以看出,LDA近似下的计算结果更加符合实验结果。     

Effects of fields and anchoring on biaxial nematic ordering

Symmetry of a nematic liquid crystal phase is broken by an anchoring wall and also by an external field. Nematic system sandwiched between biaxial anchoring walls is introduced as a correspondent to a bulk nematic system exposed to a couple of fields, an electric field and a magnetic one in directions perpendicular to each other, and thermal behaviours of the system are studied. The crossover between a homeotropic structure and homogeneous one occurs, similarly to the bulk system in the fields, in which the anchoring condition of coexistence is shown to have the same expression as the one at the bulk. As to a characteristic phenomenon at the sandwiched system, it is proved that an appearance of a biaxial nematic order suppresses a uniaxial nematic order. A surface transition, i.e., a wetting phenomenon is shown to occur also in the biaxial nematics, even though the uniaxial order is suppressed therein.     

Wetting phenomena in the (3 × 1) phase of a model for H on Fe(110)

Interfaces between the three physically distinct, but equivalent domains in the (3 × 1) phase of a lattice gas model for the adsorbate system H/Fe(110) and its Ising analog are studied. In the ground state two types of wetting transitions are found where a light or a heavy domain wall decomposes into two heavy or two light walls separated by the third domain. These transitions give rise to wetting lines in the phase diagram which are located using Monte Carlo techniques.     

Nonequilibrium wetting transition in a nonthermal 2D Ising model

Nonequilibrium wetting transitions are observed in Monte Carlo simulations of a kinetic spin system in the absence of a detailed balance condition with respect to an energy functional. A nonthermal model is proposed starting from a two-dimensional Ising spin lattice at zero temperature with two boundaries subject to opposing surface fields. Local spin excitations are only allowed by absorbing an energy quantum (photon) below a cutoff energy E _c . Local spin relaxation takes place by emitting a photon which leaves the lattice. Using Monte Carlo simulation nonequilibrium critical wetting transitions are observed as well as nonequilibrium first-order wetting phenomena, respectively in the absence or presence of absorbing states of the spin system. The transitions are identified from the behavior of the probability distribution of a suitably chosen order parameter that was proven useful for studying wetting in the (thermal) Ising model.     

壁面材质和温度场对熔融硅润湿角的影响

本文建立了毛细模型, 采用微流动两相流水平集法计算了熔融态硅液与壁面的润湿角, 以人造金刚石作为壁面材料的计算结果与实验结果进行比较, 验证了该模型和计算方法的正确性. 在此基础上, 分别选用碳化硅、石墨和人造金刚石作为壁面材料, 探讨了不同壁面材料表面张力和壁面黏附力对润湿角的影响规律. 结果发现, 相同温度下的毛细力作用使得熔融硅液出现起伏上升现象; 润湿角均有不同程度的减小然后增大, 最终趋于稳定; 初始阶段, 由于气/熔融硅液表面张力与气/壁面表面张力之差变化较大, 液面起伏波动较大; 随后趋于稳定上升. 同时发现石墨作为壁面材料时, 以上变化更易趋于稳定. 该研究为熔体中生长晶体硅获得更稳定的生长环境提供了理论依据.     

Phase transitions, interfacial fluctuations and hidden symmetries for fluids near structured walls

Fluids adsorbed at micro-patterned and geometrically structured substrates can exhibit novel phase transitions and interfacial fluctuation effects distinct from those characteristic of wetting at planar, homogeneous walls. We review recent theoretical progress in this area paying particular attention to filling transitions pertinent to fluid adsorption near wedges, which have highlighted a deep connection between geometrical and contact angles. We show that filling transitions are not only characterized by large scale interfacial fluctuations leading to universal critical singularities but also reveal hidden symmetries with short-ranged critical wetting transitions and properties of dimensional reduction. We propose a non-local interfacial model which fulfills all these properties and throws light on long-standing problems regarding the order of the 3D short-range critical wetting transition.     

Extraordinary wetting phase diagram for mixtures of Bose-Einstein condensates

The possibility of wetting phase transitions in Bose-Einstein condensed gases is predicted on the basis of Gross-Pitaevskii theory. The surface of a binary mixture of Bose-Einstein condensates can undergo a first-order wetting phase transition upon varying the interparticle interactions, using, e.g., Feshbach resonances. Interesting ultra-low-temperature effects shape the wetting phase diagram. The prewetting transition is, contrary to general expectations, not of first order but critical, and the prewetting line does not meet the bulk phase coexistence line tangentially. Experimental verification of these extraordinary results is called for, especially now that it has become possible, using optical methods, to realize a planar "hard wall" boundary for the condensates.     

Mean-field phenomenology of wetting in nanogrooves

ABSTRACT

In this special issue article, we bring together our recent research on wetting in confinement, in particular planar walls, wedges, capillary grooves and slit pores, with emphasis on phase transitions and competition between wetting, filling and condensation, and highlight their similarities and disparities. The results presented are obtained with the classical density functional theory (DFT) for fluids, which is a mean-field statistical mechanical framework for including the spatial variations of the fluid density into the thermodynamic equation of state. For wetting in sculpted substrates, we solve numerically the DFT equations to obtain the fluid density profiles, wetting isotherms and phase diagrams. This allows us to contrast the wetting phenomenology of grooves, planar walls, slit and wedge-shaped pores. Of particular interest are the transitions associated with capillary condensation, planar pre-wetting and mean-field wedge pre-filling lines.     

Continuous paranematic-to-nematic ordering transitions of liquid crystals in tubular silica nanochannels

The optical birefringence of rodlike nematogens (7CB, 8CB), imbibed in parallel silica channels with 10 nm diameter and 300 microm length, is measured and compared to the thermotropic bulk behavior. The orientational order of the confined liquid crystals, quantified by the uniaxial nematic ordering parameter, evolves continuously between paranematic and nematic states, in contrast to the discontinuous isotropic-to-nematic bulk phase transitions. A Landau-de Gennes model reveals that the strength of the orientational ordering fields, imposed by the silica walls, is beyond a critical threshold, that separates discontinuous from continuous paranematic-to-nematic behavior. Quenched disorder effects, attributable to wall irregularities, leave the transition temperatures affected only marginally, despite the strong ordering fields in the channels.     

Nonlinear dynamics of domain walls with cross-ties

The dynamic behavior of a domain wall with cross-ties is analyzed on the basis of micromagnetic simulation with exact allowance for all main (exchange, magnetoanisotropic, and magnetostatic) interactions in thin magnetically uniaxial ferromagnetic films with planar anisotropy. It is found that the peculiarities of motion of such domain walls are closely related to the behavior of topological defects in the magnetization distribution (generation, motion, and annihilation of vortex–antivortex pairs on the film surface and Bloch points). We observe three different regimes of motion (stationary, periodic, and turbulent regimes), each of which is realized in a certain range of fields oriented along the easy magnetization axis. It is shown that the experimentally observed dynamic bends of the walls with cross-ties are determined by the type of motion of vortices and antivortices. The velocities of domain walls in different regimes are calculated, and the dynamic configurations of the magnetization and existing dynamic transitions between them are investigated.     

Effect of an external field on the structure and the phase transitions of a confined mixture of neutral and dipolar hard spheres

We study by Monte Carlo simulation the model of a binary mixture of neutral and dipolar hard spheres confined between two widely separated planar walls and subjected to a uniform external field. The goal is to investigate the structural response and the phase transitions of a fluid of hard-sphere-like colloids dispersed in a low-permittivity solvent under the combined effect of geometrical confinement and applied field. In a wide slab, the direction of the field, either normal or perpendicular to the walls, remains one of the most important factors that govern the response of the mixture: in normal field, a wide variety of structural effects are evidenced, including partial wetting or drying of the wall; in parallel field, phase separation is favoured with a specific population of the region close to the wall and a clear separation of the two species. These results suggest possible means to modulate the response of the confined fluid for specific needs.