Study of interactions between two graphene/CTAB assemblies by using molecular dynamics simulation
کد مقاله : 1013-PHYSCHEM20
1مهدیه پورسرگل *، 2بهشته سهرابی نظری، 2مریم دهستانی
1دانشگاه علم و صنعت ایران
2عضو هیات علمی دانشگاه
چکیده مقاله:
Atomistic molecular dynamics simulations were carried out to study the structure and morphology of cationic surfactant of cetyltrimethylammonium bromide (CTAB) on graphene nanosheets. The results show that the morphology of the aggregations on the surface of graphene depends on the number of molecules of surfactants in the simulation box. Of the commonly used models for surfactant adsorption onto graphene, the random adsorption model most accurately describes this process. Also, we have identified the interactions between two surfactant-covered sheets of graphene by calculating the potential mean force (PMF). It has been observed that CTAB surfactants adsorbed on the surface of graphene create a steric repulsive between the aggregates.
کلیدواژه ها:
Graphene; Cationic surfactants; Molecular dynamics simulations and Surface adsorption
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