Molecular Dynamics Simulation of the Oil–Water Interface Behavior of Modified Graphene Oxide and Its Effect on Interfacial Phenomena

Jianzhong Wang, Suo Tian, Xiaoze Liu, Xiangtao Wang, Yue Huang, Yingchao Fu and Qingfa Xu
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Jianzhong Wang: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Suo Tian: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Xiaoze Liu: School of Foreign Languages, Hubei University of Technology, Wuhan 430068, China
Xiangtao Wang: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Yue Huang: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Yingchao Fu: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China
Qingfa Xu: School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, China

Energies, 2022, vol. 15, issue 12, 1-12

Abstract: Graphene oxide, as a new two-dimensional material, has a large specific surface area, high thermal stability, excellent mechanical stability and exhibits hydrophilic properties. By combining the carboxyl groups on the surface of graphene oxide with hydrophilic groups, surfactant-like polymers can be obtained. In this paper, based on the molecular dynamics method combined with the first nature principle, we first determine the magnitude of the binding energy of three different coupling agents—alkylamines, silane coupling agents, and haloalkanes—and analytically obtain the characteristics of the soft reaction. The high stability of alkylamines and graphene oxide modified by cetylamine, oil, and water models was also established. Then, three different chain lengths of simulated oil, modified graphene oxide–water solution, and oil-modified graphene oxide–water systems were established, and finally, the self-aggregation phenomenon and molecular morphology changes in modified graphene oxide at the oil–water interface were observed by an all-atom molecular dynamics model. The density profile, interfacial formation energy, diffusion coefficient and oil–water interfacial tension of modified graphene oxide molecules (NGOs) at three different temperatures of 300 K, 330 K, and 360 K were analyzed, as well as the relationship between the reduced interfacial tension and enhanced oil recovery (EOR).

Keywords: modified graphene oxide; self-aggregation phenomena; molecular morphology changes; interfacial tension; firstness principle; all-atom molecular dynamics simulations (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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