论文标题
通过带有柔软的粗粒型模型的滑动纠缠，用于具有显式液体接口接口的系统
Entanglements via Slip-Springs with Soft, Coarse-Grained Models for Systems Having Explicit Liquid-Vapor Interfaces
论文作者
论文摘要
纳米 - 雷（Nano-Rheology）的最新进展要求开发新的方法和模型来描述纠缠聚合物材料及其界面的平衡和非平衡性能，并在分子级别的细节级别上进行。在这项工作中，我们提出了一个滑动弹簧（SLSP）模型，该模型能够描述界面处的纠缠聚合物的动力学，包括明确的液体蒸气和液体固体界面。该模型采用的高度粗粒方法可以模拟粒子级基础描述中的整个纳米 - 雷克特征系统。多体耗散粒子动力学（MDPD）非键相互作用允许显式液体蒸气接口，并在SLSP模型中补偿电位可确保对液态蒸气界面形状的无偏描述。通过研究聚合物液滴的沉积到底物上，该模型的实用性已经说明了，这表明润湿动力学在很大程度上取决于聚合物的纠缠程度。更普遍地，此处提出的模型为开发实验相关系统的数字双胞胎的开发提供了基础，包括基于纳米或微滴滴变形的新一代纳米奖励仪。
Recent advances in nano-rheology require that new methods and models be developed to describe the equilibrium and non-equilibrium properties of entangled polymeric materials and their interfaces at a molecular level of detail. In this work we present a Slip-Spring (SLSP) model capable of describing the dynamics of entangled polymers at interfaces, including explicit liquid-vapor and liquid-solid interfaces. The highly coarse-grained approach adopted with this model enables simulation of entire nano-rheological characterization systems within a particle-level base description. Many-body dissipative particle dynamics (MDPD) non-bonded interactions allow for explicit liquid-vapor interfaces, and compensating potential within the SLSP model ensures unbiased descriptions of the shape of the liquid-vapor interface. The usefulness of the model has been illustrated by studying the deposition of polymer droplets onto a substrate, where it s shown that the wetting dynamics is strongly dependent on the degree of entanglement of the polymer. More generally, the model proposed here provides a foundation for the development of digital twins of experimentally relevant systems, including a new generation of nano-rheometers based on nano- or micro-droplet deformation.
