Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India.
Department of Materials Science and Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA.
J Chem Phys. 2023 Jul 7;159(1). doi: 10.1063/5.0148744.
To understand the dynamical and conformational properties of deformable active agents in porous media, we computationally investigate the dynamics of linear chains and rings made of active Brownian monomers. In porous media, flexible linear chains and rings always migrate smoothly and undergo activity-induced swelling. However, semiflexible linear chains though navigate smoothly, shrink at lower activities, followed by swelling at higher activities, while semiflexible rings exhibit a contrasting behavior. Semiflexible rings shrink, get trapped at lower activities, and escape at higher activities. This demonstrates how activity and topology interplay and control the structure and dynamics of linear chains and rings in porous media. We envision that our study will shed light on understanding the mode of transport of shape-changing active agents in porous media.
为了理解多孔介质中可变形活性物质的动力学和构象特性，我们通过计算研究了由活性布朗单体组成的线性链和环的动力学。在多孔介质中，柔性线性链和环总是平稳地迁移，并经历活性诱导的肿胀。然而，尽管半柔性线性链平稳地移动，但在较低的活性下会收缩，在较高的活性下会再次肿胀，而半柔性环则表现出相反的行为。半柔性环收缩，在较低的活性下被捕获，并在较高的活性下逃脱。这表明了活性和拓扑结构如何相互作用并控制线性链和环在多孔介质中的结构和动力学。我们设想，我们的研究将有助于理解在多孔介质中形状变化的活性物质的输运方式。
