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相关概念视频

Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

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The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
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Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
2.2K
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

2.8K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
2.8K
Anionic Chain-Growth Polymerization: Mechanism01:04

Anionic Chain-Growth Polymerization: Mechanism

2.0K
The mechanism for anionic chain-growth polymerization involves initiation, propagation, and termination steps. In the initiation step, a nucleophilic anion, such as butyl lithium, initiates the polymerization process by attacking the π bond of the vinylic monomer. As a result, a carbanion, stabilized by the electron‐withdrawing group, is generated. The resulting carbanion acts as a Michael donor in the propagation step and attacks the second vinylic monomer, which acts as a Michael...
2.0K
Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

2.5K
Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
2.5K
Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

1.9K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
1.9K

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用分子信息场理论加速预测区块共聚物库的相位行为

Charles Li1, Elizabeth A Murphy2,3, Stephen J Skala2,4

  • 1Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, California 93106, United States.

Journal of the American Chemical Society
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概括
此摘要是机器生成的。

这项研究引入了一种多尺度建模方法来预测聚合物溶液相图,减少埃迪森的配方设计. 该方法使用原子模拟来参数化粗粒度模型以准确地预测结构和相位行为.

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科学领域:

  • 聚合物科学与工程
  • 材料科学
  • 计算化学

背景情况:

  • 聚合物解决方案在消费者护理,治疗和涂料等多种应用中至关重要.
  • 预测这些复杂系统的自我组装和相位行为是由于长时间/长度尺度和化学特异性而具有挑战性.
  • 目前的配方设计在很大程度上依赖于经验,试错 (爱迪逊的) 方法.

研究的目的:

  • 开发一种系统的,预测性的聚合物溶液配方计算方法.
  • 准确预测在溶液中的双块聚合物的完整温度-度相图.
  • 在配方设计中减少依赖埃迪森的方法.

主要方法:

  • 一种结合原子分子动力学模拟和粗粒度场理论模型的多尺度建模策略.
  • 原子模拟用于参数化粗粒度模型.
  • 粗粒模拟有效地探索长时间和长度尺度以确定结构和相位行为.

主要成果:

  • 通过小角度X射线散射验证,准确预测溶液中的模拟二块聚合物的完整温度-度相图.
  • 多尺度方法成功地克服了模拟自组装的传统方法的局限性.
  • 证明了溶液结构和相位行为的严格确定.

结论:

  • 提出的多尺度建模方法为埃迪森的配方设计提供了一个系统和可预测的替代方案.
  • 这种方法有可能极大地加快新型配方的选.
  • 它可以在广泛的聚合物应用中指导组件选择和组合优化.