从无序到有序:软球模型中介相形成的动态方法

María Victoria Uranga Wassermann, Ezequiel R. Soulé, Cristian Balbuena
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引用次数: 0

摘要

本研究采用简化的粗粒度模型,通过对六方和片层体系进行分子动力学模拟,探索了自组装和介相形成的动力学过程。我们重点描述了温度变化驱动的有序-无序转变,并强调了经常被忽视的无序体系,它是周期性介观有序的前体。我们的发现不仅强调了无序体系的形态丰富性(可与其周期性对应物相媲美),而且揭示了各向同性相中存在的聚类体系,从而证实了之前的实验和理论观察结果。通过使用动态相关系数,这项研究引入了一种新方法来理解介相形成的基本机制,为了解复杂的自组装动力学提供了新的视角。
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From disorder to order: A dynamic approach to mesophase formation in soft sphere model
This study explores the dynamics of self-assembly and mesophase formation through molecular dynamics simulations of hexagonal and lamellar systems using a simplified coarse-grained model. We focus on characterizing the order–disorder transitions driven by temperature variations and emphasize the often overlooked disordered regime, which serves as a precursor to periodic mesoscale ordering. Our findings not only underscore the morphological richness of the disordered regime, comparable to that of its periodic counterparts, but also reveal the presence of clustering regimes within isotropic phases, thus corroborating prior experimental and theoretical observations. By employing the dynamic correlation coefficient, this work introduces a novel approach to understanding the fundamental mechanisms of mesophase formation, providing new insights into the complex dynamics of self-assembly.
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