纳米结构石墨表面冰粘附剪切强度的分子动力学模拟
Adhesive Shear Strength of Ice from Nanostructured Graphite Surfaces by Molecular Dynamics Simulations
摘要：
低温条件下的积冰问题给许多民用基础设施带来了诸多问题和严重破坏，严重影响了人们的日常生活。然而，尽管在制造防冰或防冰表面时有重要的考虑，但仍然需要设计具有良好防冰性能的表面。在这项研究中，我们使用全原子分子动力学（MD）模拟研究冰在原子级光滑和纳米织构石墨基底上的剪切机制。我们发现，冰的剪切强度强烈依赖于冰的温度，表面基板的晶格结构，表面纳米结构的大小，和交叉指状水分子的深度。我们的研究结果表明，纳米级的表面粗糙度和深度的叉指型水分子往往会增加冰剪切破坏应力和波纹基板，这是进一步提高与增加的深度的叉指型水分子，这是由于应变分布以及到冰块远离界面。研究结果为深入了解表面纳米织构对冰剪切机理的影响提供了理论依据，为防冰表面的设计提供了有用的信息，并首次为理解表面纳米织构结构和互锁水深度对纳米织构表面粘附冰剪切强度的影响提供了理论参考。关键词：冰，石墨烯，剪切强度，分子动力学模拟
英文摘要：
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in manufacturing anti-icing or icephobic surfaces, it is still demanding to design surfaces with well ice-repellent properties. Here in this study, we used all-atom molecular dynamics (MD) simulations to investigate ice shearing mechanism on atomistically smooth and nanotexture graphite substrates. We find that ice shearing strength strongly depends on ice temperature, the lattice structure of the surface substrate, the size of the surface nanotexture structure, and the depth of interdigitated water molecules. Our results indicate nanoscale surface roughness and depth of interdigitated water molecules tend to increase ice shear failure stress and for corrugated substrates, this is further raised with increasing the depth of interdigitated water molecules which is a result of strain being distributed well into the ice cube away from the interface. These results supply an in-depth understanding of the effect of surface nanotexture on ice shearing mechanism that provides useful information in designing anti-icing surfaces and provide for the first-time theoretical references in understanding the effect of surface nanotexture structure and depth of interlocked water on adhesive ice shear strength on nanotextured surfaces. Keywords: Ice, Graphene, Shear strength, Molecular dynamics simulation
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