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相关概念视频

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

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The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
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Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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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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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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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

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When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
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Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

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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...
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连续体-粒子合用于聚合物模拟.

Saeed Norouzi1, Rachel Furge1,2, Hossein Eslami1,3

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technical University of Darmstadt, Peter-Grünberg-Str. 8, Darmstadt D-64287, Germany.

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概括

本研究介绍了一种混合多尺度模拟方法,将粒子和连续域合起来,用于聚合物分析. 这种新的方法准确地弥合了纳米和宏观尺度,复制了有限元模拟结果.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 聚合物物理 聚合物物理
  • 多尺度建模多尺度建模

背景情况:

  • 弥合原子和连续尺度之间的差距对于准确的聚合物模拟至关重要.
  • 现有的方法往往难以在不同的长度尺度上捕捉行为.
  • 开发强大的多尺度技术对于理解聚合物力学至关重要.

研究的目的:

  • 开发和验证一个并发的混合多尺度模拟方法.
  • 为了配对粗粒颗粒和有限元素连续域,用于聚合物分析.
  • 在各种边界条件下调查聚合物应力-应变行为.

主要方法:

  • 开发了一种并发的混合多尺度模拟方法.
  • 一个粗粒型的多聚乳酸模型与有限元素连续域相结合.
  • 代的博尔兹曼逆转方案从原子数据中推导出粗粒度模型.
  • 一个具有点的桥梁域促进了域之间信息交换.
  • 在随机和半随机边界条件下进行了模拟.

主要成果:

  • 混合粒子连续法成功模拟了聚合物的应力-应变行为.
  • 在随机和半随机边界条件下的结果与纯有限元素模拟进行了比较.
  • 该方法与纯有限元模拟结果有很好的一致性.
  • 在平面应力和平面应变条件下的分析验证了混合方法.

结论:

  • 开发的并发混合多尺度模拟方法有效地弥合了纳米和宏观尺度.
  • 这种方法准确地复制了传统有限元素方法的结果.
  • 该技术为模拟跨多个长度尺度的复杂聚合物系统提供了一个有前途的工具.