Graphene-hyaluronic acid (HA) composites have desirable physicochemical properties for various biomedical applications. However, pure graphene lacks functional groups for interactions with HA. Thus, surface modification of graphene is frequently required for tailoring their interactions. In this work, interactions of HA and modified graphene were investigated by the density functional theory. Graphene was simulated to be modified with OH, COOH, O-containing, N-containing, or NOcontaining groups. Results indicated that their interactions could be effectively tuned through introduction of these functional groups. Strongest interactions were found between HA and graphene modified with the combination of OH, COOH, and epoxy groups. The results are expected to provide useful information assisting the design and preparation of HA-graphene composites for biomedical applications requiring different properties.

石墨烯-透明质酸（HA）复合材料具有各种生物医学应用所需的理化性质。但是，纯石墨烯缺乏与HA相互作用的官能团。因此，经常需要对石墨烯进行表面改性以定制其相互作用。在这项工作中，通过密度泛函理论研究了HA与改性石墨烯的相互作用。模拟石墨烯被OH，COOH，含O，含N或含N O的基团改性。结果表明，通过引入这些官能团可以有效地调节它们的相互作用。发现HA和经OH组合改性的石墨烯之间的相互作用最强，COOH和环氧基。预期结果将提供有用的信息，以帮助设计和制备要求不同性能的生物医学应用HA-石墨烯复合材料。