Probing the nucleation and growth mechanism of hydrates in emulsion system under the influence of asphaltenes: A molecular dynamics simulation study

• Published in: Journal of molecular liquids 2024-03, Vol.398, p.124347, Article 124347
• Main Authors: Zhang, Jie, Li, Chuanxian, Shi, Lei, Sheng, Fujun, Yang, Fei, Yao, Bo, Sun, Guangyu
• Format: Article
• Language: English
• Subjects: Asphaltenes; Emulsion; Flow assurance; Hydrate formation; Molecular dynamics simulation; Oil–water interface
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2024.124347

[Display omitted] •The effect of asphaltenes on hydrate formation at the interface is studied.•The influence of asphaltenes on hydrate nucleation is related to the number.•The growth of larger water cages is more likely to be inhibited.•The limited mass transfer process is the crucial factor affecting hydrate growth. Asphaltenes are important components in crude oil, and hydrates are key elements impairing deep-sea flow assurance. So far, the study on the interaction mechanism between the two in water-in-oil emulsion systems is still limited. In this article, the effects of the molecule number of asphaltenes on the nucleation and growth of hydrates was investigated through 2500 ns molecular dynamics simulation. Moreover, hydrate growth experiments were conducted synchronously to verify the relationship between the effect of an increase in asphaltene concentration on hydrate growth at the macro level and the effect of an increase in asphaltene molecule number on hydrate growth at the micro level. The simulation results indicate that the addition of 5 and 10 asphaltene molecules can inhibit the nucleation of hydrates while 15 asphaltene molecules will shorten the induction period. Besides, hydrate growth is promoted in the presence of 5 asphaltene molecules but inhibited with further increase of asphaltene molecules. Experimentally, all concentrations of asphaltenes show inhibitory effects on the growth of hydrates. Based on the comprehensive analysis of structural parameters, potential energy and molecular transport properties, and by combining the measurement results of dynamic interfacial tension and interfacial dilational modulus, it is concluded that affecting the mass transfer process is the major way of asphaltenes affecting the growth of hydrates.