纳米纹理钛表面水纳米液滴润湿动力学的原子模拟：对医用植入物的启示
Atomistic Simulations of Wetting Dynamics of Water Nanodroplets on Nanotextured Titanium: Implications for Medical Implants
AI总结：
该研究利用全原子分子动力学模拟揭示纳米纹理钛表面粗糙度诱导的Wenzel到Cassie-Baxter润湿转变及其振动阻尼与疏水化机制。
摘要：
高性能生物医学植入物的开发需要深入理解水分子与钛（Ti）表面之间的分子相互作用。本研究采用全原子分子动力学模拟，研究水纳米液滴在平坦表面和飞秒激光诱导纳米纹理Ti表面上的静态与动态润湿行为。研究结果表明，随着表面粗糙度增加，润湿状态从Wenzel态明显转变为Cassie-Baxter态，并显著影响液滴铺展。我们还观察到纳米液滴振动受到阻尼，以及由水分子与表面原子之间更强原子相互作用驱动的、依赖于粗糙度的疏水性转变。此外，水滴与纳米纹理Ti表面之间的相互作用能随粗糙度增加而降低，从而强化了所观察到的润湿性变化。经典润湿模型与纳米尺度行为之间观察到的差异，凸显了当前理论方法的局限性以及开发更先进模型的重要性。本研究为通过可控润湿性优化Ti表面性能、提升植入物性能提供了有价值的见解。
英文摘要：
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used to study the static and dynamic wetting behavior of water nanodroplets on both flat and femtosecond laser-induced nanotextured Ti surfaces. Our findings reveal a clear transition from Wenzel to Cassie-Baxter wetting states as surface roughness increases, significantly affecting droplet spreading. We also observe the damping of nanodroplet vibrations and a roughness-dependent shift toward hydrophobicity, driven by stronger atomic interactions between water molecules and surface atoms. Furthermore, the interaction energy between water droplets and nano-textured Ti surfaces decreases with increasing roughness, reinforcing the observed changes in wettability. The discrepancies observed between classical wetting models and nanoscale behavior emphasize the limitations of current theoretical approaches and the importance of developing more advanced models. This study provides valuable insights into optimizing Ti surface properties for improved implant performance through controlled wettability.
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