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Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

4.5K
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

4.1K
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...
4.1K
Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

2.9K
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...
2.9K
Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

3.9K
Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight.  So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...
3.9K
Polymers02:34

Polymers

41.7K
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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関連する実験動画

Updated: Feb 20, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
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ユニバーサル・マシン・ラーニング・インターアトミック・ポテンシャルと,ポリマーとインタフェース・デザインの時間依存型結合強化を組み合わせた,即時利用可能なポリメリゼーション・シミュレーション.

Hodaka Mori1, Shunsuke Tonogai1, Yu Miyazaki1

  • 1Preferred Networks, Inc., Tokyo 100-0004, Japan.

The journal of physical chemistry. B
|February 18, 2026
PubMed
まとめ

この研究では,ユニバーサル・マシン・ラーニング・インターアトミック・ポテンシャル (uMLIPs) と時間依存の結合強化を組み合わせた新しいシミュレーション方法が紹介されています. このアプローチにより,高度な材料のポリメリゼーションおよび固化プロセスの効率的かつ正確なシミュレーションが可能になります.

さらに関連する動画

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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関連する実験動画

Last Updated: Feb 20, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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科学分野:

  • マテリアルサイエンス 材料科学
  • コンピューティング・ケミストリー
  • ポリマーサイエンスの科学

背景:

  • ポリメリゼーションと固化をシミュレートすることは,先進的な材料にとって極めて重要ですが,潜在的な精度と珍しい化学現象のために挑戦的です.
  • ReaxFFのような既存の方法は,システム固有のチューニングを必要とするが,汎用機械学習の原子間ポテンシャル (uMLIP) は,サンプリング効率が限られている.

研究 の 目的:

  • ポリメリゼーションと固化の効率的かつ転送可能なモデリングのための新しいシミュレーションフレームワークを開発する.
  • 複雑な化学反応のシミュレーションにおける既存の反応力場とUMLIPの限界を克服する.

主な方法:

  • ユニバーサル・マシン・ラーニング・インター原子ポテンシャル (uMLIP) と,時間依存のボンド・ブースト・スキームの統合.
  • 単調に増加するバイアスポテンシャルは,システム固有のパラメータ化なしでシミュレーションを加速します.
  • 異なる反応クラスに適用できる統一されたパラメータセット.

主要な成果:

  • 分子重量増加とモノマー反応性を含む,急性ポリメリゼーションの動向の正確な再現.
  • 高い変換でナイロン-6,6ポリコンデンサスの急激な分子量増加を捕捉します.
  • 実験データと一致する銅のエポキシ硬化でインターフェイスリング開きとクロスリンクを明らかにします.

結論:

  • UMLIPと時間依存の結合強化フレームワークの組み合わせにより,ポリメリゼーションと固化の実用的で転送可能なシミュレーションが可能になります.
  • ポリマーの成長,接面粘着,機械的経路,および相対的反応性に関する分子レベルの洞察を提供します.