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相关概念视频

Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

2.7K
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...
2.7K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

4.0K
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.
4.0K
Anionic Chain-Growth Polymerization: Overview01:20

Anionic Chain-Growth Polymerization: Overview

1.8K
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,...
1.8K
Anionic Chain-Growth Polymerization: Mechanism01:04

Anionic Chain-Growth Polymerization: Mechanism

1.7K
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...
1.7K
Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

2.1K
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...
2.1K
Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

2.3K
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...
2.3K

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相关实验视频

Updated: May 4, 2026

Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering
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Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering

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通过理论集成的神经网络预测共聚合物的关键参数.

Amala Akkiraju1, Athanassios Z Panagiotopoulos1

  • 1Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of chemical physics
|March 3, 2026
PubMed
概括

我们开发了一个机器学习模型来预测共聚合物相位行为,比标准方法提高了准确性. 这种理论集成的神经网络 (TI-NN) 更好地捕捉了材料设计的特定序列效应.

科学领域:

  • 聚合物科学 聚合物科学
  • 计算化学计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 聚合物溶液相位行为对于材料设计至关重要.
  • 像Flory-Huggins这样的经典理论在预测特定序列效应方面存在局限性.
  • 准确预测相位行为需要先进的计算方法.

研究的目的:

  • 开发一种机器学习框架,用于预测共聚合物相位行为.
  • 通过将物理见解集成到神经网络中来提高预测准确性和可解释性.
  • 确定共聚合物关键参数的关键决定因素.

主要方法:

  • 开发了一个理论集成的神经网络 (TI-NN),将神经网络 (NN) 与缩放关系结合起来.
  • 使用大规范蒙特卡洛模拟对3351模型共聚合物序列.
  • 分析的特征的重要性,以了解阶段行为的决定因素.

主要成果:

  • 一个标准的NN提供了合理的准确性,但TI-NN显著减少了预测错误.
  • TI-NN展示了超出培训数据集的强大的推断能力.
  • 溶剂选择性和序列阻断性被确定为影响关键参数的主导因素.

更多相关视频

DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers
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DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers

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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers
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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers

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相关实验视频

Last Updated: May 4, 2026

Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering
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Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering

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DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers
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DNA Nanotubes as a Versatile Tool to Study Semiflexible Polymers

Published on: October 25, 2017

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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers
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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers

Published on: June 20, 2019

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结论:

  • 将理论见解集成到机器学习模型中可以提高共聚合物相位行为预测的准确性和可解释性.
  • 开发的TI-NN框架为设计具有向性质的聚合物提供了一个强大的工具.
  • 这种方法有助于理解和预测复杂的聚合物溶液现象.