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arXiv 1306.4513cond-mat.stat-mechcond-mat.mes-hall
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完全、一级和临界楔填充转变的密度泛函研究

Density functional study of complete, first-order and critical wedge filling transitions

Alexandr Malijevsky, Andrew O Parry

摘要:

我们提出了完整的,一阶和临界楔填充过渡的数值研究,在一个直角的角落,使用微观的基本措施密度泛函理论。我们考虑系统与短程,截止Lennard-Jones,流体-流体力和两种类型的壁-流体的潜力:一个纯粹的排斥性硬壁,也是一个长期的潜力与三个不同的强度。对于这些系统中的每一个,我们首先确定发生在一个平面壁,包括任何润湿过渡和温度的接触角的依赖性的润湿性能。的硬壁角落是完全充满蒸汽接近散装共存和数值计算结果的弯月面厚度的增长是在良好的协议与有效的哈密顿预测的临界指数和振幅,在领先和下一个领先的顺序。在有吸引力的壁-流体相互作用的存在下,相应的平面壁-流体界面表现出一阶润湿过渡的每个考虑的相互作用强度。在直角楔形几何形状的两个最强的相互作用产生一阶填充过渡,而对于最弱的相互作用强度,润湿和填充发生最接近的散装临界点,填充过渡是二阶的。对于这种连续过渡的临界指数描述的弯月面厚度的发散被发现是在良好的协议与有效的哈密顿预测。

英文摘要:

We present numerical studies of complete, first-order and critical wedge filling transitions, at a right angle corner, using a microscopic fundamental measure density functional theory. We consider systems with short-ranged, cut-off Lennard-Jones, fluid-fluid forces and two types of wall-fluid potential: a purely repulsive hard wall and also a long-ranged potential with three different strengths. For each of these systems we first determine the wetting properties occurring at a planar wall including any wetting transition and the dependence of the contact angle on temperature. The hard wall corner is completely filled by vapour on approaching bulk coexistence and the numerical results for the growth of the meniscus thickness are in excellent agreement with effective Hamiltonian predictions for the critical exponents and amplitudes, at leading and next-to-leading order. In the presence of the attractive wall-fluid interaction, the corresponding planar wall-fluid interface exhibits a first-order wetting transition for each of the interaction strengths considered. In the right angle wedge geometry the two strongest interactions produce first-order filling transitions while for the weakest interaction strength, for which wetting and filling occur closest to the bulk critical point, the filling transition is second-order. For this continuous transition the critical exponent describing the divergence of the meniscus thickness is found to be in good agreement with effective Hamiltonian predictions.

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