Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes
Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes
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DOI：
10.1021/acs.langmuir.3c03253
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发表时间：
2023-12-28
期刊：
影响因子：
3.9
通讯作者：
Zheng，Jie
中科院分区：
文献类型：
--
作者：
Tang，Yijing;Liu，Yonglan;Zheng，Jie
聚合物刷在表面改性、束缚基团功能和纳米级定制相互作用方面的独特属性推动了其广泛的应用和进步，使其能够用于涂层、传感器、可切换/响应材料、纳米光刻和芯片实验室的各种科学和工业应用。尽管对聚合物刷进行了大量的实验研究，但本综述主要集中于防污聚合物刷的计算研究，重点是实现分子水平的理解和防污聚合物刷的结构设计。计算探索涵盖热学模型、分子模拟和机器学习方法三个领域，以阐明纳米摩擦学、表面水合和堆积构象背景下聚合物刷的成分、结构和性能之间的复杂关系。在承认当前面临的挑战后，我们通过描绘潜在的途径和未探索的领域来扩展我们对未来研究方向的看法。我们的首要目标是提高我们对聚合物刷防污应用的基础理解和实际利用，利用计算方法和材料设计之间的协同作用来推动这一关键领域的创新。
Polymer brushes have witnessed extensive utilization and progress, driven by their distinct attributes in surface modification, tethered group functionality, and tailored interactions at the nanoscale, enabling them for various scientific and industrial applications of coatings, sensors, switchable/responsive materials, nanolithography, and lab-on-a-chips. Despite the wealth of experimental investigations into polymer brushes, this review primarily focuses on computational studies of antifouling polymer brushes with a strong emphasis on achieving a molecular-level understanding and structurally designing antifouling polymer brushes. Computational exploration covers three realms of thermotical models, molecular simulations, and machine-learning approaches to elucidate the intricate relationship between composition, structure, and properties concerning polymer brushes in the context of nanotribology, surface hydration, and packing conformation. Upon acknowledging the challenges currently faced, we extend our perspectives toward future research directions by delineating potential avenues and unexplored territories. Our overarching objective is to advance our foundational comprehension and practical utilization of polymer brushes for antifouling applications, leveraging the synergy between computational methods and materials design to drive innovation in this crucial field.