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| DOI | 10.1007/s13762-024-05632-6 |
| Efficient structural models to predict absorption rate and absorption amount for different types of amine | |
| 发表日期 | 2024 |
| ISSN | 1735-1472 |
| EISSN | 1735-2630 |
| 英文摘要 | Excessive carbon dioxide (CO2) emissions are contributing to climate change. Amine solutions are commonly used in industries for the purpose of CO2 absorption. Nevertheless, conducting experiments on different amines is costly and time-consuming. In this study, the quantitative structure-property relationship methodology was used to develop models for revealing the relationship between different amine structures, including ring-shaped, non-ring-shaped, and the relevant process properties such as absorption rate (AR) and absorption amount (AA). Molecular geometries were optimized using density functional theory (DFT) at levels B3LYP/6-31G (d, p) and semi-empirical PM6 methods. Both methods produced similar results, indicating the independence of some descriptors from the optimization methods. Linear and nonlinear models were developed using genetic algorithm-multi-linear regression and least-squares support vector machines. The correlation coefficient (R2) values for linear and nonlinear models in AR were determined to be 0.87 and 0.98, respectively while it was 0.91 for AA in the linear model. Descriptors analysis showed the hydroxyl group, types of amines, and carbon chain length impact on amine absorption. Ultimately, based on the developed models, it was determined that the placement of atom N between alkyl chains and the hydroxyl group can significantly influence both AR and AA. |
| 英文关键词 | Amines; Absorption rate; Absorption amount; Multi-linear regression; Support vector machines |
| 语种 | 英语 |
| WOS研究方向 | Environmental Sciences & Ecology |
| WOS类目 | Environmental Sciences |
| WOS记录号 | WOS:001211037100003 |
| 来源期刊 | INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/295712 |
| 作者单位 | University of Tehran |
| 推荐引用方式 GB/T 7714 | . Efficient structural models to predict absorption rate and absorption amount for different types of amine[J],2024. |
| APA | (2024).Efficient structural models to predict absorption rate and absorption amount for different types of amine.INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY. |
| MLA | "Efficient structural models to predict absorption rate and absorption amount for different types of amine".INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2024). |
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