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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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Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

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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...
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Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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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...
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

2.8K
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...
2.8K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

4.7K
For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
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原子级聚合物结构生成的学习框架

Ayush Jain1,2, Ashutosh Srivastava1, Rampi Ramprasad1

  • 1School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive, Atlanta, Georgia 30332, United States.

Chemistry of materials : a publication of the American Chemical Society
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概括
此摘要是机器生成的。

PolyGen从基本的化学输入中生成现实的3D聚合物结构,加速材料设计. 这种新的生成模型捕捉了聚合物灵活性,克服了当前模拟协议的局限性.

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科学领域:

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

背景情况:

  • 合成聚合物对于能源,电子,消费品和医疗应用至关重要.
  • 目前的聚合物开发面临着漫长的设计周期和在生成现实的3D原子结构方面的挑战.
  • 由于表示和数据限制,现有的生成模型无法充分处理合成聚合物.

研究的目的:

  • 介绍polyGen,这是一个新的生成模型,用于按需创建现实的3D聚合物结构.
  • 解决模拟聚合物形状多样性的传统方法的局限性.
  • 为了使合成聚合物材料的设计更快,更准确.

主要方法:

  • 开发了polyGen,这是一个利用基于图的编码和具有位置偏差注意力的潜在扩散变压器的生成模型.
  • 结合了小分子数据的联合培训,以增加DFT优化聚合物结构的有限数据集.
  • 建立了结构匹配标准,用于对模型在聚合物结构生成方面的性能进行基准测试.

主要成果:

  • polyGen成功地为线性和分支聚合物生成现实和多样化的3D原子结构.
  • 该模型即使对于重复单位较大的聚合物来说,也表现出有希望的性能.
  • 在原子级聚合物结构生成方面取得了重大进展,捕获了固有的灵活性.

结论:

  • polyGen克服了现有的合成聚合物晶体结构预测方法的局限性.
  • 该模型代表了材料结构生成的变革能力,使加速设计成为可能.
  • 这种方法可以从最小的输入,例如重复单元化学,创建多样化的聚合物构造.