石墨烯/氧化石墨烯与水化硅酸钙界面粘结性能研究

摘要/Abstract

摘要： 石墨烯/氧化石墨烯在水化硅酸钙基底上的脱粘行为会直接影响胶凝复合材料的性能,然而传统实验较难实现脱粘效果,为了明确石墨烯/氧化石墨烯的脱粘特性,本文通过分子动力学方法在纳米尺度下研究石墨烯/氧化石墨烯在水化硅酸钙基底上的脱粘行为。结果表明,随着温度升高,石墨烯/氧化石墨烯的粘结性能降低,与石墨烯相比,温度变化对氧化石墨烯粘结性能的影响更大,在氧化石墨烯中,环氧基氧化石墨烯受到温度变化的影响最小。影响粘结性能的主要因素是石墨烯/氧化石墨烯与水化硅酸钙间的范德瓦耳斯力和库仑作用。高浓度和边缘位置的官能团可以显著增强粘结性能,不同官能团对粘结性能的增强效果依次为羧基、羟基、环氧基。

关键词: 石墨烯, 氧化石墨烯, 水化硅酸钙, 分子动力学, 界面粘结性能

Abstract: The debonding behavior of graphene/graphene oxide on calcium silicate hydrate substrate directly affects the performance of gelling composites, however it is difficult to achieve the debonding effect in traditional experiments. In order to clarify the debonding characteristics of graphene/graphene oxide, the debonding behavior of graphene/graphene oxide on calcium silicate hydrate substrate at nanoscale by molecular dynamics method was studied. The results show that the bonding properties of graphene/graphene oxide decrease with the increase of temperature, compared with graphene, the change of temperature has a greater effect on the bonding properties of graphene oxide. Among graphene oxide, epoxy-based graphene oxide is least affected by the change of temperature. The main factors affecting the bonding properties are the van der Waals forces and Coulomb interactions between graphene/graphene oxide and calcium silicate hydrate. High concentration and functional groups at the edge can significantly enhance bonding properties, and the effect of different functional groups on enhancing bonding properties is carboxyl group, hydroxyl group and epoxy group.

Key words: graphene, graphene oxide, calcium silicate hydrate, molecular dynamics, interfacial bonding property

中图分类号:

TB332

姚杰, 杨澜, 吴璞伟. 石墨烯/氧化石墨烯与水化硅酸钙界面粘结性能研究[J]. 硅酸盐通报, 2024, 43(10): 3524-3533.

YAO Jie, YANG Lan, WU Puwei. Interfacial Bonding Properties of Graphene/Graphene Oxide and Calcium Silicate Hydrate[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2024, 43(10): 3524-3533.

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