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Development of Poly(vinylpyrrolidone)-co-poly(cyclohexyl vinyl ether) as Kinetic Hydrate Inhibitors through Molecular Simulation and Experiment
Energy & Fuels ( IF 5.2 ) Pub Date : 2023-12-11 , DOI: 10.1021/acs.energyfuels.3c03716 Liwei Cheng 1, 2 , Yunfei Li 1 , Jinlong Cui 2, 3 , Bei Liu 2 , Guangjin Chen 2
Energy & Fuels ( IF 5.2 ) Pub Date : 2023-12-11 , DOI: 10.1021/acs.energyfuels.3c03716 Liwei Cheng 1, 2 , Yunfei Li 1 , Jinlong Cui 2, 3 , Bei Liu 2 , Guangjin Chen 2
Affiliation
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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.
中文翻译：
通过分子模拟和实验开发聚（乙烯基吡咯烷酮）-共聚（环己基乙烯基醚）动态水合物抑制剂
由于其剂量低和成本效益高，动力水合物抑制剂（KHI）作为减轻水合物堵塞危害的有效方法，最近受到越来越多的关注。因此，开发高效的 KHI 对于解决油气流动的安全问题具有重要意义。在这项工作中，分子模拟被用于 KHI 的精确设计，并有助于 KHI 的开发。模拟结果表明，环己基醚基团增强了聚乙烯基吡咯烷酮抑制甲烷水合物形成的能力，当聚合物链上吡咯烷酮基团与环己基醚基团的比例为1:1时，聚合物的抑制性能达到最佳。 。随后，根据仿真结果，精确设计和合成了KHI。实验结果表明，吡咯烷酮基团与环己基醚基团比例为1:1的聚合物链表现出最强的抑制效果，可与商业抑制剂Inhibex 501相媲美，从而验证了分子模拟结果。我们的结果表明，采用分子模拟来精确开发水合物抑制剂具有巨大的潜力，并且在未来，它可以显着提高 KHI 的开发效率。
更新日期：2023-12-11
中文翻译：
通过分子模拟和实验开发聚（乙烯基吡咯烷酮）-共聚（环己基乙烯基醚）动态水合物抑制剂
由于其剂量低和成本效益高，动力水合物抑制剂（KHI）作为减轻水合物堵塞危害的有效方法，最近受到越来越多的关注。因此，开发高效的 KHI 对于解决油气流动的安全问题具有重要意义。在这项工作中，分子模拟被用于 KHI 的精确设计，并有助于 KHI 的开发。模拟结果表明，环己基醚基团增强了聚乙烯基吡咯烷酮抑制甲烷水合物形成的能力，当聚合物链上吡咯烷酮基团与环己基醚基团的比例为1:1时，聚合物的抑制性能达到最佳。 。随后，根据仿真结果，精确设计和合成了KHI。实验结果表明，吡咯烷酮基团与环己基醚基团比例为1:1的聚合物链表现出最强的抑制效果，可与商业抑制剂Inhibex 501相媲美，从而验证了分子模拟结果。我们的结果表明，采用分子模拟来精确开发水合物抑制剂具有巨大的潜力，并且在未来，它可以显着提高 KHI 的开发效率。
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