功能化氮化硼/聚乳酸纳米复合材料中增强的界面热导：一项分子动力学研究
Enhanced interfacial thermal conductance in functionalized Boron Nitride/Polylactic acid nanocomposite: A molecular dynamics study
AI总结：
本研究通过分子动力学模拟，探究功能化氮化硼纳米片对聚乳酸热导率的影响，发现含氧官能团（OH、COOH）增强界面相互作用，且官能团比例越高，界面热导改善越显著。
摘要：
可生物降解的聚乳酸（PLA）相对较低的热导率限制了其在各个领域的应用。为解决这一问题，引入纳米填料（如氮化硼纳米片（BNNSs））已成为增强PLA热性能的有效方法。然而，聚合物基纳米复合材料的导热受到界面热阻的强烈影响。在本研究中，我们利用分子动力学模拟探讨了原始和表面处理的BNNSs对PLA热行为的影响。为了增强界面相互作用并减少热传递过程中的链迁移率，我们通过引入三种不同极性且带有不同官能团（NH2、OH和COOH）对BNNSs表面进行化学修饰。我们的研究结果表明，含氧基团（即OH和COOH）相比其他情况表现出更强的界面相互作用。我们还系统地应用了不同百分比的这些官能团（即2.5、5和7.5），并观察到官能团数量越多，界面热传输的改善越大，这归因于增强的声子耦合效应。为完善讨论，我们深入研究了官能团分布的随机和团聚模式的影响。
英文摘要：
The relatively low thermal conductivity of biodegradable polylactic acid (PLA) has limited its applications in various fields. To address this issue, the incorporation of nanofillers, such as boron nitride nanosheets (BNNSs), has emerged as an effective method to enhance PLA's thermal properties. However, the thermal conduction of polymer-based nanocomposites is strongly influenced by interfacial thermal resistance. In this study, we investigate the impact of pristine and surface-treated BNNSs on the thermal behavior of PLA using molecular dynamics simulations. To enhance interfacial interactions and reduce chain mobility during heat transfer, we chemically modify the surface of BNNSs by introducing three different functional groups (NH2, OH, and COOH) with varying polarities. Our findings suggest that oxygen-containing groups, namely OH and COOH, exhibit stronger interfacial interactions compared to the other cases. We also systematically apply different percentages of these functional groups (i.e., 2.5, 5, and 7.5) and observe that a higher number of functional groups leads to a greater improvement in interfacial thermal transport, attributed to the enhanced phonon coupling effect. To complete the discussion, we thoroughly study the influence of random and agglomerated patterns of functional groups distribution.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
