工艺工程如何 (或为什么应该) 帮助选和发现固体吸附剂来捕获二氧化碳?
Arvind Rajendran1, Sai Gokul Subraveti1,2, Kasturi Nagesh Pai1,3
1Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB T6G 1H9, Canada.
Accounts of chemical research
|August 22, 2023
概括
开发计算方法,包括MAPLE框架和基于物理的神经网络,可以有效地对固体吸附剂进行二氧化碳 (CO2) 捕获的过程信息选,加速向净零目标的过渡. 这种方法将材料特性与工艺性能相结合,以便有效地选择吸附剂.
科学领域:
- 材料科学与工程 材料科学与工程
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 固体吸附剂吸附是一种有前途的替代液体氨基吸收用于燃烧后的二氧化碳捕获.
- 开发新的吸附剂,如化物和金属有机框架 (MOF),已经产生了庞大的数据库,但确定最佳材料仍然具有挑战性.
- 吸附剂的性能高度依赖于部署过程,需要过程知情选,这是计算密集的.
研究的目的:
- 讨论 CO2 捕获的吸附剂选中的基于过程的评估的计算方法.
- 提出自下而上 (从化学到工程) 和自上而下 (从工程到化学) 选的框架.
- 突出材料特性和工艺性能的整合,以有效地选择吸附剂和工艺设计.
主要方法:
- 开发机器辅助吸附过程学习和仿真 (MAPLE) 框架,使用深度人工神经网络 (ANN) 来预测过程级性能.
- 应用工艺工程工具来评估压力真空摇摆吸附 (PVSA) 工艺的性能和成本极限.
- 利用物理信息的神经网络 (PINNS) 快速解决复杂的偏微分方程,以优化吸附周期.
主要成果:
- MAPLE框架提供了一种经过验证的,可靠的方法,用于对大型吸附剂数据库的流程信息选.
- 工艺工程工具可以确定PVSA工艺的可行性和最佳条件,即使具有理想的吸附剂.
- 通过高效地解决复杂的模拟,PINNS提供了识别最佳吸附循环配置的潜力.
结论:
- 结合材料科学和工艺工程的计算方法对于有效的吸附剂发现和二氧化碳捕获至关重要.
- 化学家和化学工程师之间的强有力的合作对于加速从实验室发现到现场试验的过渡至关重要.
- 这些进展对于在所需的时间框架内实现净零排放目标至关重要.
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