标题： 使用全原子分子动力学模拟在冰-橡胶界面增强预融化 显示英文标题

标题： Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation

摘要： 冰与橡胶界面在轮胎和鞋底等应用中至关重要，但其分子摩擦学机制仍不明确。 使用全原子分子动力学模拟，我们研究了254至269 K范围内冰基面与丁苯橡胶接触时的预熔层。尽管橡胶具有疏水性，但它会增强界面水的结构无序性，促进预熔现象。 相反，聚合物链的限制会抑制水的流动性，导致玻璃态动力学，这与冰-蒸汽界面不同。 接近熔点时，橡胶链变得更加灵活并渗透到预熔层中，形成混合的橡胶-水区域，将两种组分的动力学耦合在一起。 这些结果表明，疏水聚合物的纳米尺度粗糙度和形态会破坏冰的氢键网络，从而增强预熔现象。 我们的研究结果为冰的滑腻性提供了分子层面的见解，并为设计具有可控冰附着力和摩擦力的聚合物材料提供了依据。 显示英文摘要

摘要： The ice-rubber interface is critical in applications such as tires and shoe outsoles, yet its molecular tribology remains unclear. Using all-atom molecular dynamics simulations, we studied premelting layers at the basal face of ice in contact with styrene-butadiene rubber from 254 to 269 K. Despite its hydrophobicity, rubber enhances structural disorder of interfacial water, promoting premelting. In contrast, water mobility is suppressed by confinement from polymer chains, leading to glassy dynamics distinct from the ice-vapor interface. Near the melting point, rubber chains become more flexible and penetrate the premelting layer, forming a mixed rubber-water region that couples the dynamics of both components. These results suggest that nanoscale roughness and morphology of hydrophobic polymers disrupt ice hydrogen-bond networks, thereby enhancing premelting. Our findings provide molecular-level insight into ice slipperiness and inform the design of polymer materials with controlled ice adhesion and friction.