Yeh Peter D, Alexeev Alexander
George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, USA.
Chem Commun (Camb). 2015 Jun 25;51(50):10083-95. doi: 10.1039/c5cc01027f.
Stimuli-sensitive hydrogels are an exciting class of materials with widespread potential for use in engineering and biomedical applications. The design of advanced functional devices using hydrogels requires an in-depth understanding of the physics and behaviour of such materials. While theoretical tools exist, they are often limited to simple cases. Thus, computational methods are necessary to model the complex unsteady physics of hydrogels with high fidelity. Mesoscale modelling is an emerging approach that enables simulations of polymeric structures at length and time scales in between those of molecular dynamics and continuum methods. In this feature article, we review various computational approaches to model responsive hydrogels and specifically focus on dissipative particle dynamics (DPD), a particle-based mesoscale method. We discuss several approaches for modelling cross-linked polymer networks in DPD, and describe recent applications of DPD to modelling hydrogel systems.
刺激敏感水凝胶是一类令人兴奋的材料，在工程和生物医学应用中具有广泛的潜在用途。使用水凝胶设计先进的功能装置需要深入了解此类材料的物理性质和行为。虽然存在理论工具，但它们通常仅限于简单情况。因此，需要计算方法来高保真地模拟水凝胶复杂的非稳态物理过程。介观尺度建模是一种新兴方法，能够在分子动力学和连续介质方法之间的长度和时间尺度上模拟聚合物结构。在这篇专题文章中，我们综述了模拟响应性水凝胶的各种计算方法，并特别关注耗散粒子动力学（DPD），这是一种基于粒子的介观尺度方法。我们讨论了在DPD中对交联聚合物网络进行建模的几种方法，并描述了DPD在水凝胶系统建模中的最新应用。
