Development of Poly(vinylpyrrolidone)-co-poly(cyclohexyl vinyl ether) as Kinetic Hydrate Inhibitors through Molecular Simulation and Experiment

Due to their low dosage and cost-effectiveness, kinetic hydrate inhibitors (KHIs) have recently garnered increased attention as an effective method for mitigating the harm caused by hydrate plugging. Hence, the development of efficient KHIs holds significant importance in addressing the safety issues of oil and gas flow. In this work, molecular simulation was used for the precise design of KHIs and helped in the development of KHIs. The simulation results reveal that cyclohexyl ether groups strengthen poly(vinylpyrrolidone)’s ability to inhibit methane hydrate formation, and an optimal inhibitory performance of the polymer was achieved when the ratio of pyrrolidone groups to cyclohexyl ether groups on the polymer chain was 1:1. Subsequently, based on simulation results, KHIs were precisely designed and synthesized. The experimental results demonstrate that the polymer chain with a 1:1 ratio of pyrrolidone groups to cyclohexyl ether groups exhibits the strongest inhibitory effect, comparable to the commercial inhibitor Inhibex 501, thereby validating the molecular simulation results. Our results suggest that employing molecular simulation for the precise development of hydrate inhibitors holds great potential, and in the future, it can significantly enhance the efficiency of developing KHIs.