表面技术2025，Vol.54Issue(9)：18-29,12.DOI:10.16490/j.cnki.issn.1001-3660.2025.09.002
超疏水表面润湿行为的分子动力学模拟研究现状
Molecular Dynamics Simulation of the Wettability of Superhydrophobic Surfaces
摘要
Abstract
In recent years,superhydrophobic surfaces have garnered significant attention due to their remarkable properties,including self-cleaning,anti-fouling,and anti-icing capabilities.These properties hold substantial promise for applications in biomedical engineering,environmental science,and energy-related fields.Despite extensive experimental investigations,the fundamental wetting mechanisms of superhydrophobic surfaces remain incompletely understood.Molecular dynamics(MD)simulations have emerged as a powerful tool for elucidating these mechanisms at the molecular level. The work aims to offer a comprehensive review of the current state of molecular dynamics simulations concerning the wettability of superhydrophobic surfaces.The fundamental principles underlying superhydrophobic surfaces are summarized,which are defined by a combination of micro/nanoscale roughness and low surface energy materials,leading to extreme water repellency.The theoretical basis of wetting in MD simulations is introduced,including the computation of contact angles,which is essential for understanding wetting states.The key parameters utilized in contemporary MD simulation studies are examined,such as surface roughness,solid-liquid interaction energy,and external factors like temperature and applied fields.The effect of these parameters on the wetting behavior of superhydrophobic surfaces and the transitions between the Cassie-Baxter and Wenzel states,two distinct wetting regimes are also explored. The impact of surface roughness structures,solid-liquid interaction energy,and external factors on the wettability is further investigated.The MD simulations are used to analyze the wetting process on superhydrophobic surfaces with varying properties.The mechanisms through which various factors affect the wettability of these surfaces are elucidated,providing insights into their customization for specific applications.Several application scenarios guided by MD simulations are presented,such as in biomedicine,where superhydrophobic surfaces can reduce biofouling and enhance cell adhesion,in oil-water separation,where their unique wetting properties enable efficient emulsion separation and in dynamic wetting,where surfaces respond to changes in external conditions like temperature or electric fields.The future research directions for MD simulations in the field of wetting are also discussed.It is concluded that the significant advancements made by previous studies not only deepen the understanding of wetting mechanisms but also advance the design of surfaces with tailored properties for specific uses.Despite considerable progress,further research is necessary to address challenges such as the mechanical stability of superhydrophobic surfaces and their performance under complex environmental conditions. In conclusion,molecular dynamics simulations have significantly advanced research on superhydrophobic surfaces.They have not only enhanced the understanding of wetting mechanisms but also facilitated the design of surfaces with customized properties for targeted applications.Future research in this field is likely to focus on developing more durable and responsive superhydrophobic surfaces,as well as expanding their practical applications.This review serves as a valuable reference and source of inspiration for the continued development and application of superhydrophobic surfaces,emphasizing the need for ongoing research to fully realize their potential.关键词
分子动力学模拟/润湿性/超疏水/相互作用能Key words
molecular dynamics simulation/wettability/superhydrophobic/interaction energy引用本文复制引用
晁睿,叶霞,杨晓红,武煜尧,周燚,何宇航,赵玉洁..超疏水表面润湿行为的分子动力学模拟研究现状[J].表面技术,2025,54(9):18-29,12.基金项目
国家自然科学基金(12272153,11872026) （12272153,11872026）
江苏省研究生实践创新计划项目(SJCX23_1613S,JCX24_1797) The National Science Foundation of China(12272153,11872026) （SJCX23_1613S,JCX24_1797）
Postgraduate Research&Practice Innovation Program of Jiangsu Province(SJCX23_1613,SJCX24_1797) （SJCX23_1613,SJCX24_1797）
