理想的三功能和树突聚合物的散射功能
1Mathematics Department, Manhattan College, 4513 Manhattan College Parkway, Riverdale, New York 10471, USA.
The Journal of chemical physics
|July 21, 2023
概括
新的图形技术揭示了聚合物的特性. 随着分支的增加,毛聚合物类似于线性聚合物,而树状聚合物变为球形.
科学领域:
- 聚合物科学 聚合物科学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 了解聚合物架构对于预测材料特性至关重要.
- 体和体聚合物代表具有独特特征的复杂分支聚合物结构.
研究的目的:
- 计算和分析理想的三功能和树突聚合物的散射函数.
- 探索聚合物架构 (分支数) 和宏观性质之间的关系.
主要方法:
- 利用新的图形技术进行计算.
- 计算了九代聚合物的散射函数.
- 研究的聚合物分支数为9至3069.
主要成果:
- 带有增加分支的聚合物越来越像有半个分支数量的线性聚合物.
- 增加分支的树枝表现出更接近球形物体的行为.
- G比率和散射函数证实了这些建筑过渡.
结论:
- 聚合物分支显著影响宏观性质,导致与树突结构的不同行为.
- 该研究提供了一个计算框架,可以根据聚合物的生成和分支来预测聚合物的特性.
相关概念视频
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.
3.5K
VSEPR Theory and the Basic Shapes
68.6K
Overview of VSEPR Theory
68.6K
Radicals: Electronic Structure and Geometry
4.1K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.1K
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...
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...
2.2K
¹H NMR: Complex Splitting
1.3K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.3K
Radical Chain-Growth Polymerization: Chain Branching
2.0K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
2.0K


