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相关概念视频

Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
Many natural and synthetic polymers are produced by...
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Types of Step-Growth Polymers: Polyesters01:20

Types of Step-Growth Polymers: Polyesters

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The introduction of polyesters has brought major development to the textile industry. The wrinkle-free behavior of polyester blends has eliminated the need for starching and ironing clothes.
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the polymer...
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Polymers02:34

Polymers

40.3K
The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Polymers02:34

Polymers

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Anionic Chain-Growth Polymerization: Overview01:20

Anionic Chain-Growth Polymerization: Overview

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The polymerization process that involves carbanion as an intermediate is called anionic polymerization. It is also a type of addition or chain-growth polymerization. Anionic polymerization gets initiated by a strong nucleophile such as an organolithium or a Grignard reagent. The most commonly used initiator for anionic polymerization is butyl lithium. Monomers involved in anionic polymerization must possess a vinyl group bonded to one or two electron-withdrawing groups. For instance,...
2.5K
Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

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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...
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相关实验视频

Updated: Jan 10, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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对聚合物进行周期感知深度学习.

Yuhui Wu1,2, Cong Wang1,2, Xintian Shen1,2

  • 1MOE Key Laboratory of Macromolecule Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, P. R. China.

Nature computational science
|November 20, 2025
PubMed
概括

我们开发了PerioGT,这是一个用于聚合物化学的深度学习框架,它解释了聚合物周期性. 这种方法改善了模型的概括性,并识别了新的抗微生物聚合物.

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相关实验视频

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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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科学领域:

  • 聚合物化学 聚合物化学
  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 深度学习加速了化学研究,但缺乏复杂的聚合物结构的统一框架.
  • 当前的方法过于简化了聚合物,忽视了周期性,限制了模型的概括性.
  • 需要采用统一的深度学习方法来捕捉聚合物的固有周期性.

研究的目的:

  • 介绍PerioGT,一种用于聚合物化学的新型周期感知深度学习框架.
  • 提高聚合物科学中的深度学习模型的概括能力.
  • 利用聚合物周期性来提高下游任务性能,并发现新材料.

主要方法:

  • 开发了一个周期性意识的深度学习框架,PerioGT,用于聚合物.
  • 在化学知识驱动的周期性之前,在预训练期间使用对比学习进行了整合.
  • 使用虚拟节点的图形增强策略来建模复杂的化学相互作用.

主要成果:

  • 在16个不同的下游任务中,PerioGT实现了最先进的性能.
  • 湿实验室实验通过识别两个新型抗微生物聚合物,验证了PerioGT的现实潜力.
  • 引入周期性优先级显著提高了跨任务的模型性能.

结论:

  • 通过结合周期性,PerioGT为聚合物化学提供了一个统一的深度学习框架.
  • 周期性优先对于改善聚合物研究中的模型概括和性能至关重要.
  • PerioGT显示了加速材料发现的巨大潜力,包括功能性聚合物的识别.