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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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Polymers: Defining Molecular Weight01:01

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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...
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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聚合物的极化性使用单电子自我相互作用纠正密度的功能方法.

Prakash Mishra1, Yoh Yamamoto2, Peter Ufondu1

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密度函数近似通常高估了聚合物极化. 局部缩放的自我相互作用校正 (LSIC) 方法准确地预测了像PDA和PBT这样的合聚合物的静态线性极化性.

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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.
  • 量子力学就是量子力学.

背景情况:

  • 密度函数近似 (DFAs) 通常表现出移位错误.
  • 这些错误导致在电场下对聚合物的静态线性极化性被高估.
  • 准确的极化性对于理解聚合物对外部刺激的反应至关重要.

研究的目的:

  • 评估自我相互作用校正方法在预测聚合物极化性方面的性能.
  • 将Perdew-Zunger自我相互作用校正 (PZSIC) 和局部缩放的自我相互作用校正 (LSIC) 与基准数据进行比较.
  • 确定对联聚合物极化进行准确的计算方法.

主要方法:

  • 将PZSIC和LSIC方法应用于多乙烯 (PDA) 和多乙烯 (PBT) 寡合物.
  • 使用这些方法计算静态线性极化性.
  • 与基准合集群计算结果的比较 (CCSD(T-F12).

主要成果:

  • 由于电子的过度结合,PZSIC显著低估了极化性.
  • LSIC提供了PDA和PBT寡合体中极化效应的准确描述.
  • 与文献方法相比,LSIC显示了PBT的最低误差之一,PDA的最低误差.

结论:

  • LSIC是一种有前途的方法,用于准确计算合聚合物的静态线性极化性.
  • 自动交互校正对于减轻DFAs中的移位错误至关重要.
  • LSIC提供了一种可靠的方法来研究有机材料的电子性质.