区块共聚物的新型有序结构的自动搜索策略
Qingshu Dong1, Zhanwen Xu1, Qingliang Song1
1State Key Laboratory of Molecular Engineering of Polymers, Research Center of AI for Polymer Science, Key Laboratory of Computational Physical Sciences, Department of Macromolecular Science, Fudan University, Shanghai 200433, China.
ACS macro letters
|July 23, 2024
概括
本研究介绍了一种使用对称性调整的基函数和贝叶斯优化来发现新块共聚合物结构的自动化方法. 该方法有效地预测了复杂和新秩序的安排,扩大了科学探索的结构图书馆.
科学领域:
- 聚合物科学 聚合物科学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 块共聚合物为生成多样化的有序结构提供了一个多功能平台.
- 自相一致的场理论 (SCFT) 对于预测这些结构至关重要,但对初始条件敏感.
研究的目的:
- 开发一种自动化,独立于初始条件的方法,用于发现块共聚合物结构.
- 探索块共聚合物的庞大的结构景观,并确定新的安排.
主要方法:
- 使用多个对称性调整的基础函数来生成SCFT的初始条件.
- 采用贝叶斯优化来导航结构预测的系数空间.
- 将自动化方案应用于各种块共聚合物系统.
主要成果:
- 成功地恢复了数百个简单块共聚合物的有序结构,包括已知的和新的弗兰克-卡斯珀结构.
- 证明了自动识别各种复杂和以前未知的结构的能力.
- 产生了大量的新块共聚合物结构库.
结论:
- 拟议的自动化方案有效地克服了SCFT的初始条件依赖.
- 这种方法显著扩大了已知的区块共聚合物的结构多样性.
- 这些发现为材料科学和聚合物研究提供了新的机会.
相关概念视频
Characteristics and Nomenclature of Copolymers
2.5K
Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
2.5K
Radical Chain-Growth Polymerization: Mechanism
2.5K
The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this...
2.5K
Cationic Chain-Growth Polymerization: Mechanism
2.3K
The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
2.3K
Characteristics and Nomenclature of Homopolymers
3.0K
Polymers that are made up of identical monomer units are called homopolymers. Only one repeating unit is involved in the construction of the homopolymer structure. For example, as depicted in Figure 1, polypropylene is a homopolymer constituted of propylene monomers. Here, the only repeating unit in the polymer chain is propylene.
3.0K


