二氧化碳替代模型利用途径:加快工业园区设计和企业范围的优化
Mohamed Faadil1,2, Mohammed S Alhajeri3, Ali Almansoori1,2
1Department of Chemical and Petroleum Engineering, Khalifa University, P.O. Box 12788, Abu Dhabi 12788, UAE.
ACS omega
|February 23, 2026
概括
这项研究验证了二氧化碳利用过程的替代模型,例如甲醇,氨和尿素生产. 这些模型为脱碳努力提供了显著的计算节约和可靠的预测.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
- 可持续化学 可持续化学
背景情况:
- 二氧化碳 (CO2) 的利用对于缓解气候变化至关重要.
- 为二氧化碳转化过程开发高效的计算工具至关重要.
- 替代模型可以加速过程模拟和优化.
研究的目的:
- 从二氧化碳中开发和验证甲醇,氨和尿素生产的替代模型.
- 在各种数据集大小和统计指标上对模型性能进行基准测试.
- 评估这些替代模型的计算效率和预测可靠性.
主要方法:
- 利用Aspen Plus模拟来生成替代模型构建的数据.
- 雇佣的拉丁式超立方体采样用于数据生成.
- 开发和评估使用统计指标 (R2,调整R2,预测R2,交叉验证R2,RMSE,MAE) 和置信区间图的线性和二次替代模型.
主要成果:
- 四位数模型更好地代表甲醇和氨生产中的非线性,特别是在更大的数据集中.
- 线性模型显示了尿素生产的强烈概括和效率.
- 预测R2和交叉验证对于在小样本尺寸的二次模型中识别过拟合至关重要.
- 足够的数据采样对于稳健的代孕模型性能至关重要.
- 与直接模拟相比,替代模型实现了显著的预测时间节省.
结论:
- 经过验证的替代模型为二氧化碳利用过程提供了标准化的基准.
- 这些模型作为可重复使用的研究资源,可以集成到工业生态公园网络模型中.
- 这些模型减少了计算负担,同时保持了预测准确性,支持脱碳化倡议.
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