▎ 摘　　要

The production of graphene nanosheets from graphite with the assistance of biological molecules in water medium as well as understanding the morphology of the resulting self-assembly are important in fields of drug delivery, cell imaging, and photothermal therapy. Hence, in this contribution, we have applied docosahexaenoic acid (DHA) fatty acid to disperse graphite. The morphology of self-assembly on the graphene surface and the factors tailoring the morphology were surveyed in light of classical molecular dynamic (MD) and symmetry-adapted perturbation theory (SAPT). The factors such as surface density, environment pH, substrate size, and number of layers were taken into account. The results show that the decrease in pH transmutes the nature of the classical electrostatic interaction between the surfactants from repulsion to attraction, leading to a decline in the stability of the colloidal systems. When the lateral size of the graphene sheet is three times larger than the length of DHA, hemicylinder structures with a 3.5-4 nm width are formed, which is in excellent agreement with AFM results. The simulation of the effect of number layer reveals that the LPE cannot be initiated arsenal of experimental methods including HR-TEM, TEM, AFM, XPS, UV vis, and zeta potential confirms the existence of colloidal systems with graphene sheet. The dispersion of graphene using DHA largely preserves the intrinsic chemical structure of graphene. This combined experimental and computational study will be a valuable contribution to the dispersion of graphene by means of fatty acids, which could be utilized in medical purposes.