{"title":"热力学抑制剂的影响和机器学习模型对水合物形成压力和温度的预测能力的综合综述","authors":"Mohammad Amin Behnam Motlagh, , , Rohallah Hashemi*, , , Zahra Taheri Rizi, , , Mohsen Mohammadi, , , Mahbobeh Mohammadtaheri, , and , Behnam Zarei Eslam, ","doi":"10.1021/acs.jced.5c00025","DOIUrl":null,"url":null,"abstract":"<p >Gas hydrate formation presents challenges in the petroleum and gas industry, such as pipeline blockages. This study evaluates thermodynamic inhibitors, including amino acids, ionic liquids, salts, and commercial inhibitors, using 213 data entries covering a range of gases and inhibitors over pressures from 0.13 to 200 MPa and temperatures from 238.15 to 333.15 K. Glycine is identified as the most effective amino acid inhibitor, especially when combined with methanol. The inhibition efficiency of ionic liquids depends on functional groups (e.g., OH, NH<sub>2</sub>) and side chain lengths, while salts like MgCl<sub>2</sub> perform well due to high ionic charge densities. Methanol and monoethylene glycol remain effective in high-flow systems. Machine learning models, including random forest (RF), support vector machines (SVM), deep neural networks (DNN), and convolutional neural networks (CNN), were applied to predict hydrate formation conditions. The RF model showed the best accuracy with an <i>R</i><sup>2</sup> of 0.96 and a root-mean-square error (RMSE) of 1.51 MPa for pressure, and an <i>R</i><sup>2</sup> of 0.92 and an RMSE of 2.66 K for temperature. Compared to physically based models, these machine learning methods demonstrated better generalization across varied compositions and inhibitor types, particularly in cases involving complex nonlinear interactions, offering a powerful approach to optimize hydrate control strategies in operations.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3891–3943"},"PeriodicalIF":2.1000,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comprehensive Review of the Impact of Thermodynamic Inhibitors and the Predictive Power of Machine Learning Models on Hydrate Formation Pressure and Temperature\",\"authors\":\"Mohammad Amin Behnam Motlagh, , , Rohallah Hashemi*, , , Zahra Taheri Rizi, , , Mohsen Mohammadi, , , Mahbobeh Mohammadtaheri, , and , Behnam Zarei Eslam, \",\"doi\":\"10.1021/acs.jced.5c00025\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Gas hydrate formation presents challenges in the petroleum and gas industry, such as pipeline blockages. This study evaluates thermodynamic inhibitors, including amino acids, ionic liquids, salts, and commercial inhibitors, using 213 data entries covering a range of gases and inhibitors over pressures from 0.13 to 200 MPa and temperatures from 238.15 to 333.15 K. Glycine is identified as the most effective amino acid inhibitor, especially when combined with methanol. The inhibition efficiency of ionic liquids depends on functional groups (e.g., OH, NH<sub>2</sub>) and side chain lengths, while salts like MgCl<sub>2</sub> perform well due to high ionic charge densities. Methanol and monoethylene glycol remain effective in high-flow systems. Machine learning models, including random forest (RF), support vector machines (SVM), deep neural networks (DNN), and convolutional neural networks (CNN), were applied to predict hydrate formation conditions. The RF model showed the best accuracy with an <i>R</i><sup>2</sup> of 0.96 and a root-mean-square error (RMSE) of 1.51 MPa for pressure, and an <i>R</i><sup>2</sup> of 0.92 and an RMSE of 2.66 K for temperature. Compared to physically based models, these machine learning methods demonstrated better generalization across varied compositions and inhibitor types, particularly in cases involving complex nonlinear interactions, offering a powerful approach to optimize hydrate control strategies in operations.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 10\",\"pages\":\"3891–3943\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-09-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.5c00025\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.5c00025","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Comprehensive Review of the Impact of Thermodynamic Inhibitors and the Predictive Power of Machine Learning Models on Hydrate Formation Pressure and Temperature
Gas hydrate formation presents challenges in the petroleum and gas industry, such as pipeline blockages. This study evaluates thermodynamic inhibitors, including amino acids, ionic liquids, salts, and commercial inhibitors, using 213 data entries covering a range of gases and inhibitors over pressures from 0.13 to 200 MPa and temperatures from 238.15 to 333.15 K. Glycine is identified as the most effective amino acid inhibitor, especially when combined with methanol. The inhibition efficiency of ionic liquids depends on functional groups (e.g., OH, NH2) and side chain lengths, while salts like MgCl2 perform well due to high ionic charge densities. Methanol and monoethylene glycol remain effective in high-flow systems. Machine learning models, including random forest (RF), support vector machines (SVM), deep neural networks (DNN), and convolutional neural networks (CNN), were applied to predict hydrate formation conditions. The RF model showed the best accuracy with an R2 of 0.96 and a root-mean-square error (RMSE) of 1.51 MPa for pressure, and an R2 of 0.92 and an RMSE of 2.66 K for temperature. Compared to physically based models, these machine learning methods demonstrated better generalization across varied compositions and inhibitor types, particularly in cases involving complex nonlinear interactions, offering a powerful approach to optimize hydrate control strategies in operations.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.