圆柱形纳米孔中胶体立方体和长方体的动力学
Dynamics of Colloidal Cubes and Cuboids in Cylindrical Nanopores
摘要：
了解胶体悬浮体在受限环境中的行为在实际应用中具有显著的相关性。尽管胶体在本体中的行为是确定影响其平衡和动力学的主要因素的关键，但只有通过研究其在限制下的反应，才能考虑在配方技术中使用胶体。特别地，将各向异性颗粒的流体限制在纳米孔中提供了控制它们的相行为并稳定不能在本体中形成的形态谱的机会。通过适当地选择孔几何形状、颗粒结构和系统填充，可以针对特定应用调整热力学、结构和动力学性质。在目前的贡献，我们报告的巨正则和动态蒙特卡罗模拟的胶体立方体和长方体限制到不同尺寸的圆柱形纳米孔的悬浮液。我们首先研究了它们的相行为，计算了化学势-密度状态方程，讨论了孔壁对颗粒锚定和分层的影响。特别是，在足够大的浓度下，我们观察到形成的同心向列状冠状的扁圆或扁长的颗粒周围的各向同性的核心，其功能类似于那些通常检测到的散装。然后，我们分析了它们的动力学的主要特征，并发现这些特征是由颗粒在纳米孔的纵向和径向方向上扩散的能力显著决定的。
英文摘要：
Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their equilibrium and dynamics, it is only by studying their response under confinement that one can ponder the use of colloids in formulation technology. In particular, confining fluids of anisotropic particles in nanopores provides the opportunity to control their phase behaviour and stabilise a spectrum of morphologies that cannot form in the bulk. By properly selecting pore geometry, particle architecture and system packing, it is possible to tune thermodynamic, structural and dynamical properties for ad hoc applications. In the present contribution, we report Grand Canonical and Dynamic Monte Carlo simulations of suspensions of colloidal cubes and cuboids constrained into cylindrical nanopores of different size. We first study their phase behaviour, calculate the chemical potential vs density equation of state and characterise the effect of the pore walls on particle anchoring and layering. In particular, at large enough concentrations, we observe the formation of concentric nematic-like coronas of oblate or prolate particles surrounding an isotropic core, whose features resemble those typically detected in the bulk. We then analyse the main characteristics of their dynamics and discover that these are dramatically determined by the ability of particles to diffuse in the longitudinal and radial direction of the nanopore.
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