二元环/线高分子在纳米棒界面区域的吸附行为

通过粗粒化分子动力学模拟，在高分子链与纳米棒间的不同相互作用强度、不同高分子链刚性，且在同时考虑单分散和双分散共混高分子链条件下，研究了高分子链在纳米棒界面区域的吸附行为。对于柔性环形高分子链，增强高分子链与纳米棒间的相互作用有利于提高纳米棒对高分子链的吸附。当高分子链与纳米棒间的相互作用强度较弱时，增强高分子链刚性会诱导高分子链套在纳米棒上形成规则的自组装结构。对环/线高分子链共混情况，当高分子链与纳米棒间的相互作用较弱时，随着链刚性的增强，环形高分子链优先占据纳米棒界面区域；当高分子链与纳米棒间的相互作用较强时，随着链刚性的增强，纳米棒界面区域由优先吸附环形高分子链转为优先吸附线形高分子链。研究结果有助于进一步了解高分子链与纳米棒的复合材料，为改善纳米复合材料的性能提供理论支持。

Adsorption behavior of binary polymers on the interface around nanorods

Coarse-grained molecular dynamics simulations are used to investigate the adsorption behavior of monodisperse and bidisperse polymer chains onto the nanorod interface under different nanorod-polymer interactions with different chain stiffness. For flexible ring polymer chains, strong nanorod-polymer interaction is beneficial to the adsorption of the polymer chains onto the nanorod interface. When the nanorod-polymer interaction is weak, increasing the chain stiffness will promote the formation of a regular self-assembled structure around the nanorods. In the case of bidisperse under a weak nanorod-polymer interaction, as the chain stiffness increases, the ring polymer chains slightly preferentially occupy the interfacial region of the nanorods. However, when the nanorod-polymer interaction is strong, increasing the chain stiffness will bring about a selective adsorption transition from preferential adsorption for ring chain to preferential adsorption for linear chain occurs. This selective adsorption behavior can help to further understand the internal interaction mechanism in nanocomposite systems. The results can provide the guidance for improving the properties of nanocomposite materials.