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相关概念视频

Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

3.5K
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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Polymers02:34

Polymers

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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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Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

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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...
2.9K
Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

3.5K
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...
3.5K
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

2.2K
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...
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Updated: Jul 27, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
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模块化软件用于生成和建模多种聚合物数据库.

Alejandro Santana-Bonilla1, Raquel López-Ríos de Castro2,3, Peike Sun3

  • 1Department of Physics, King's College London, London WC2R 2LS, United Kingdom.

Journal of chemical information and modeling
|June 8, 2023
PubMed
概括
此摘要是机器生成的。

研究人员开发了PySoftK,这是一个Python包,可以自动创建用于材料发现的聚合物库. 这通过简化数据库生成和确保数据完整性来加速新型功能材料的设计.

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科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 聚合物科学 聚合物科学

背景情况:

  • 机器学习 (ML) 加快了材料的发现,但需要大型,多样化的分子数据库.
  • 通过计算来创建这些数据库是具有挑战性和耗时的.
  • 自动化工作流程对于高效和可重复的数据生成至关重要.

研究的目的:

  • 开发一个灵活和自动化的软件包,用于创建,建模和策划聚合物库.
  • 为了最大限度地减少用户在计算化学工作流程中的干预.
  • 支持数据驱动的新功能材料的发现.

主要方法:

  • 开发了PySoftK (伦敦国王学院的Python软物质),这是一个用于自动化聚合物库生成的Python包.
  • 实现灵活和自动化的计算工作流程.
  • 包含用于生成多种聚合物拓和并行库创建的功能.

主要成果:

  • PySoftK允许自动创建,建模和策划聚合物库,用户输入最小.
  • 该软件支持各种各样的聚合物拓.
  • 图书馆的生成完全并行,以提高效率.

结论:

  • PySoftK提供了一个多功能工具,用于生成大型聚合物数据库,这对于ML驱动的材料发现至关重要.
  • 该数据包解决了有关数据来源和可重复性的问题.
  • 预计它将推进纳米技术和生物技术中的功能材料发现.