通过粗粒度建模进行聚胺聚合物模拟:结构,物理性质和气体分离性质的预测
Amro M O Mohamed1, Ioannis G Economou1, Hae-Kwon Jeong2,3
1Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23874, Doha 122104, Qatar.
The journal of physical chemistry. B
|April 30, 2025
概括
新的粗粒度力场参数准确地预测了聚胺特性和气体分离性能. 这些参数使得针对特定应用的先进材料的开发成为可能,改善了对聚合物的模拟,例如基于6FDA的聚合物.
科学领域:
- 聚合物科学 聚合物科学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 6基于FDA的聚胺对气体分离膜至关重要.
- 精确模拟聚胺特性对于材料设计至关重要.
- 开发可靠的粗粒度 (CG) 模型是有效模拟的关键.
研究的目的:
- 开发和验证基于6FDA的聚胺的CG力场参数.
- 预测聚合物特性,如特定体积和密度.
- 模拟聚胺中的气体分离性能和机制.
主要方法:
- 开发了使用原子描述符的CG模型.
- 用多重线性回归来进行属性预测.
- 使用新开发的CG参数进行气体分离模拟.
- 对CO2/CH4,O2/N2和/分离的实验数据进行了验证的模拟.
主要成果:
- CG模型准确地预测了特定体积.
- 与胺结构和预测密度相关的参数.
- 模拟显示与实验溶解性,扩散性和透性选择性有很好的一致性.
- 鉴定了吸附和扩散作为关键的分离机制.
结论:
- 开发的CG力场参数对于模拟基于6FDA的聚胺是有效的.
- 这些参数为预测聚合物特性和气体分离性能提供了可靠的工具.
- 这项工作促进了针对特定应用的新型聚胺材料的设计.
相关概念视频
01:21Polymer Classification: Crystallinity
2.7K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
2.7K
01:08Molecular Weight of Step-Growth Polymers
2.1K
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...
2.1K
01:10Polymers: Molecular Weight Distribution
3.2K
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.
3.2K