利用机器学习和自动合成在连续流程中,以优化器官催化环开放聚合的l-乳酸的过程优化
Glenn Keith Kim Clothier1, Daniel Taton1, Simon Harrisson1
1Univ. Bordeaux, CNRS, Bordeaux INP, LCPO, UMR 5629, Pessac, F-33600, France.
ACS polymers Au
|October 13, 2025
概括
连续流反应器和机器学习优化了生物基聚合物聚酸 (PLA) 的合成. 这种方法提高了先进材料应用的生产速度和控制.
科学领域:
- 聚合物化学 聚合物化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 聚酸 (PLA) 是一种多功能,可降解,生物基聚合物,对生物医学,包装和增材制造至关重要.
- 通过环开聚合 (ROP) 优化PLA合成具有挑战性,与石化聚合物相比,这阻碍了它的广泛采用.
- 乳化物的有机催化ROP提供了一个可持续的途径,但需要精确控制反应参数.
研究的目的:
- 系统地探索和优化使用连续流反应器对l-乳化物的有机催化 ROP 的反应条件.
- 基于实验数据,开发PLA合成动力学和聚合物特征的预测模型.
- 通过使用多目标帕雷托优化来确定最佳反应参数,以最大限度地提高PLA生产速度和质量.
主要方法:
- 使用连续流反应器系统在室温下对l-乳ROP进行高通量实验.
- 在二甲溶剂中使用1,8-diaza-bicyclo[5.4.0]undec-7-ene (DBU) 作为催化剂和醇作为启动剂.
- 通过基于内核的规范最小方程 (KRLS) 建模和多目标帕雷托优化分析生成了一个全面的数据集.
主要成果:
- 一个强大的数据集捕捉系统动力学和参数依赖性通过高吞吐量实验生成.
- KRLS模型成功预测了系统动力学和初始条件对PLA特征的影响.
- 帕雷托优化确定了产生高PLA转化,优异的分子量控制 (低分散) 和最大化生产率的条件.
结论:
- 连续流聚合为高效的PLA合成提供了对ROP动态的精确控制.
- 机器学习辅助的优化显著提高了对聚合物开发反应空间的探索.
- 这项研究表明了优化生物基聚合物生产和材料发现的强大,可扩展的方法.
相关概念视频
01:16Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)
3.1K
Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
3.1K
01:13Olefin Metathesis Polymerization: Overview
2.5K
Recently, the development of olefin metathesis polymerization advanced the field of polymer synthesis. Simply put, the reorganization of substituents on their double bonds between two olefins in the presence of a catalyst is known as the olefin metathesis reaction. The use of metathesis reaction for polymer synthesis is called olefin metathesis polymerization.
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists of a...
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists of a...
2.5K
01:17Ziegler–Natta Chain-Growth Polymerization: Overview
3.9K
Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
3.9K
00:53Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)
2.2K
Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
2.2K
01:09Radical Chain-Growth Polymerization: Mechanism
3.4K
The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this species into...
3.4K
01:10Radical Chain-Growth Polymerization: Overview
3.1K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
3.1K