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相关概念视频

Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

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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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Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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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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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...
2.7K

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相关实验视频

Updated: May 15, 2025

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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综述:模拟聚合物的平均平方位移.

George D J Phillies1

  • 1Department of Physics, Worcester Polytechnic Institute, Worcester, MA 01690, USA.

Polymers
|May 14, 2025
PubMed
概括

聚合物动态的模拟显示,聚合物组件的平均平方位移 (MSD) 很少遵循功率定律行为. 相反,MSD图表通常显示平滑的曲线,挑战现有的聚合物动态模型.

科学领域:

  • 聚合物物理 聚合物物理
  • 计算材料科学科学 计算材料科学
  • 类风病学 类风病学 类风病学

背景情况:

  • 聚合物动态通常使用理论框架来建模,这些理论框架可以预测特定的缩放行为.
  • 平均平方位移 (MSD),表示为g(t),是描述聚合物运动的关键指标.
  • 之前的模型假设了聚合物流体中MSD的功率定律关系.

研究的目的:

  • 在聚合物模拟的MSD中批判性地评估权力法制度的存在.
  • 将模拟结果与现有的聚合物动态理论模型进行比较.
  • 为了确定预测线性聚合物化的功率定律MSD模型的有效性.

主要方法:

  • 对聚合物流体现有的模拟数据进行审查和分析.
  • 对聚合物珠,段和链的平均平方位移g (t) 的数值分析.
  • 检查日志-日志图的g ((t) 与时间 (t) 的对比,以确定缩放行为.

主要成果:

  • 假设的权力-法律制度 (g(t) ~tα) 在审查的模拟中几乎从未出现.
  • 与时间对比的MSD的日志日志图表通常表现出光滑的曲线,而不是明显的功率定律段.
  • 这些曲线的斜率随着时间的推移而不断变化,表明缺乏简单的功率定律缩放.
关键词:
这是计算机模拟的计算机模拟.平均平方位移移位移.聚合物动力学 聚合物动力学聚合物化的聚合物.聚合物溶液中的聚合物溶液.权力法 - - 行为规律扩大规模的行为扩大规模的行为.缩放指数的扩展指数

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结论:

  • 预测MSD功率规律行为的模型对于线性聚合物的化物基本上是无效的.
  • 观察到的斜率的连续变化表明更复杂的,时间依赖的动态.
  • 需要进一步改进聚合物动力学模型,以准确地捕捉模拟观测结果.