High efficient development of green kinetic hydrate inhibitors via combined molecular dynamic simulation and experimental test approach

• Published in: Green Chemical Engineering
• Main Authors: Liwei Cheng, Jinlong Cui, Jia Li, Ran Zhu, Bei Liu, Shuai Ban, Guangjin Chen
• Format: Article in Journal/Newspaper
• Language: English
• Published: KeAi Communications Co. Ltd. 2022
• Subjects: Hydrate; Molecular dynamics; Hydrate inhibition; Kinetic hydrate inhibitors; Chemical engineering; TP155-156; Biochemistry; QD415-436; Methane hydrate
• Online Access: https://doi.org/10.1016/j.gce.2021.07.010; https://doaj.org/article/8a0d14c5260a435f9486c07c8fa19a6a

The development of environmental friendly low dose hydrate inhibitors like kinetic hydrate inhibitors (KHIs) is of great significance for the flow assurance in oil & gas production and transportation. In this work, a combined molecular dynamic simulation and experimental verification approach was adopted to increase the efficiency of KHIs development. The inhibition effect of a series of copolymers (N-vinylpyrrolidone and N-acrylate) on hydrate growth was studied by using both molecular dynamics simulation and experimental approaches. The simulation results demonstrated that introduction of hydrophobic ester and butyl group in PVP is beneficial for the inhibition. The length of the alkyl chain of ester group played an important role in improving inhibition performance. PVP-A, the one being introduced butyl ester group into PVP gets the best inhibition effect. In addition, inhibitors can restrict methane bubbles to re-dissolve into the liquid phase, thereby inhibiting the growth of methane hydrate. Increasing the interaction between KHIs and methane can also improve the inhibitory effect of KHIs. The experimental results confirm the reliability of the molecular dynamics simulation.