合理化和适应水加速反应,以实现可持续的流动有机过程
Katarzyna A Maltby1, Krishna Sharma1, Marc A S Short1
1Institute of Process Research & Development, School of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.
ACS sustainable chemistry & engineering
|June 16, 2023
概括
本研究介绍了一个理论框架,以了解水加速反应,使得计算预测速度加速的可持续化学制造. 开发的框架合理化了反应动力学,并促进了更绿色的化学过程的设计.
科学领域:
- 绿色化学 绿色化学
- 可持续制造 可持续制造 可持续制造
- 反应工程的反应工程.
背景情况:
- 用水加速的反应,其中反应物具有较低的水溶性,在化学制造中提供了显著的可持续性潜力.
- 对这些反应的有限的机理理解阻碍了它们更广泛的应用和优化.
- 现有的知识差距阻碍了有效和环保的化学过程的合理设计.
研究的目的:
- 建立一个理论框架,用于计算水加速反应中的速率加速.
- 通过计算估计激活自由能量 (ΔG‡) 的变化,并将其与实验数据相关联.
- 为了合理化模型亨利反应的动力学和影响因素.
主要方法:
- 开发一个理论框架来计算反应速度加速.
- 计算估计激活自由能量 (ΔG‡) 的变化.
- 对N-甲基沙丁和甲之间的亨利反应进行了深入的动力学研究.
- 设计和实施一个具有连续相隔和循环的多相流程过程.
主要成果:
- 理论框架成功地将 ΔG‡ 变化的计算估计与水加速反应的实验数据相关联.
- 亨利反应动力学的合理化,包括它与混合的独立性,动态同位素效应和各种盐效应 (NaCl,Na2SO4) 的合理化.
- 对开发的多相流过程 (PMI-反应 = 4,STY = 0.64 kg L−1 h−1) 展示了优越的绿色指标.
结论:
- 已建立的理论框架为理解和预测水加速反应中的速率加速提供了基础.
- 这项研究提供了对影响反应动力学的因素的机制性见解,例如混合和盐效应.
- 开发的多相流程过程突出了这些发现的实际应用,用于可持续的化学制造和in silico发现.
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