标题： 通过界面结构在相变材料基纳米复合材料中定制热传输 显示英文标题

标题： Tailored Thermal Transport in Phase Change Materials-Based Nanocomposites through Interfacial Structuring

摘要： 界面热输运是纳米尺度系统中的关键瓶颈，其中热量耗散和能量效率由固液界面处的分子有序性强烈调控。 在这里，通过使用由结构化二氧化硅基底限制的十六烷的原子模拟，我们揭示了界面几何结构，特别是曲率，如何控制界面处的密度分布和热输运。 在平坦和轻微弯曲的表面上，液体表现出表面模板化的分层结构，促进高效的热量传递，这随着接触表面积的增加而增强。 随着曲率的增加，这种有序性被破坏，产生类似干涉的密度图案，减少分子堆积，并形成局部贫乏区域。 这种结构重组导致界面热阻（ITR）系统性增加，即使接触面积保持不变。 通过将界面分解为凸起（固体的“山”）和凹陷（固体的“谷”）区域，我们发现谷始终提供较低的热阻。 相反，山则成为热量流动的瓶颈。 值得注意的是，我们表明粘附功和与熵相关的能量损耗与曲率非平凡地相关：虽然粘附随着接触面积增加，但熵罚主导了总能量变化，反映了分子排列因曲率引起的挫败。 这些发现揭示了表面几何、热力学耗散和热输运之间的直接联系，为热可调纳米结构材料、热界面涂层和相变系统提供了新的设计原则。 显示英文摘要

摘要： Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of hexadecane confined by structured silica substrates, we reveal how interfacial geometry, specifically curvature, governs the density distribution and thermal transport across the interface. At flat and mildly curved surfaces, the liquid exhibits surface-templated layering, promoting efficient heat transfer, which is enhanced with increasing contact surface area. As curvature increases, this ordering breaks down, giving rise to interference-like density patterns, reduced molecular packing, and localized depletion zones. This structural reorganization leads to a systematic increase in interfacial thermal resistance (ITR), even when the contact area is kept constant. By decomposing the interface into convex ("hill" of solid) and concave ("valley" of solid) regions, we find that valleys consistently offer lower thermal resistance. In contrast, hills act as bottlenecks to heat flow. Remarkably, we show that the work of adhesion and entropy-related energy losses scale non-trivially with curvature: while adhesion increases with contact area, the entropic penalty dominates the total energy change, reflecting curvature-induced frustration of molecular alignment. These findings unveil a direct link between surface geometry, thermodynamic dissipation, and heat transport, offering new design principles for thermally tunable nanostructured materials, thermal interface coatings, and phase-change systems.