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相关概念视频

Olefin Metathesis Polymerization: Overview01:13

Olefin Metathesis Polymerization: Overview

2.0K
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...
2.0K
Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)00:53

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

1.9K
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...
1.9K
Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)01:16

Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)

2.4K
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...
2.4K
Free-Radical Chain Reaction and Polymerization of Alkenes02:35

Free-Radical Chain Reaction and Polymerization of Alkenes

7.5K
The conversion of alkenes to macromolecules called polymers is a reaction of high commercial importance. The structure of the polymer is defined by a repeating unit, while the terminal groups are considered insignificant. The average degree of polymerization represents the number of repeating units in the polymer molecule and is denoted by the subscript n.
7.5K
Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

3.2K
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...
3.2K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.2K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.2K

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相关实验视频

Updated: May 8, 2025

Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
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Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry

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基于机器学习的金属催化剂设计,用于控制的烯共聚合.

Yongjun Kim1, Yeonjoon Kim2, Hyeonsu Kim1

  • 1Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, Republic of Korea.

Chemistry (Weinheim an der Bergstrasse, Germany)
|May 7, 2025
PubMed
概括
此摘要是机器生成的。

研究人员使用预测模型和遗传算法开发了一种数据效率高的方法,用于设计用于聚烯烯生产的新型催化剂. 这种方法可以精确地控制乙烯/基共聚合物,以量身定制材料特性.

关键词:
计算设计的计算设计.遗传算法是一种遗传算法.高通量虚拟选高通量虚拟选机器学习是机器学习.

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Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
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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
  • 催化剂是一种催化剂.

背景情况:

  • 聚烯是关键材料,但它们的性能需要针对特定应用和环境效益进行优化.
  • 设计用于受控聚合的高效催化剂是具有挑战性的,因为复杂的机制和有限的数据.
  • 传统的计算和数据驱动方法与复杂的聚合反应的催化剂设计作斗争.

研究的目的:

  • 开发一种数据效率高的策略,用于设计用于受控乙烯/六共聚合的新型催化剂.
  • 为了克服复杂的反应机制和稀少的实验数据所带来的催化剂设计的局限性.
  • 为了实现针对特定应用的聚合物性质的原子级控制.

主要方法:

  • 采用实用策略,将数据效率高的预测模型与遗传算法结合起来.
  • 从聚合物的机械分析中衍生出化学直观的描述符.
  • 利用集成遗传算法和预测模型的虚拟选.
  • 整合了专家手动检查,以评估催化剂的合成能力.

主要成果:

  • 使用有限的数据,实现高准确度的预测模型,适用于各种核心结构和实验条件.
  • 成功选和设计了九种用于乙烯/基共聚合的新型催化剂.
  • 设计的催化剂提供了所需的共同分子比率和多样化的核心结构.

结论:

  • 开发的数据效率方法对于设计高级聚合催化剂是有效的.
  • 化学直观的描述符是构建小数据集强大的预测模型的关键.
  • 这一战略有助于发现新的催化剂,用于量身定制的聚烯合成,解决环境问题.