是一个刚性玻璃前者吗?
Johanna Kölbel1, Michael T Ruggiero2, Shachar Keren3
1School of Engineering, Brown University, Providence, Rhode Island 02912, United States.
The journal of physical chemistry letters
|July 1, 2024
概括
甲 (OTP) 不是一个刚性分子,挑战其作为玻璃过渡的简单模型的使用. 低频的太赫兹振动揭示了复杂的原子运动,对于理解材料弹性至关重要.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 频谱学是一种光谱学.
背景情况:
- 甲 (OTP) 是一种广泛使用的模型化合物,用于研究玻璃过渡现象.
- 在以前的研究中,一个普遍的假设是OTP是一种刚性分子结构.
研究的目的:
- 通过先进的光谱技术,研究甲 (OTP) 的分子刚性.
- 挑战长期以来关于OTP刚性的假设及其对玻璃过渡研究的影响.
主要方法:
- 采用太赫兹时域光谱来探测低频振动动态.
- 利用低频拉曼光谱技术进行补充振动分析.
- 进行密度函数理论和初始分子动力学模拟以进行理论验证.
主要成果:
- 对低频振动动态的直接观察揭示了OTP中复杂的,大幅度的原子运动.
- 在OTP中的特拉赫兹声子涉及了分子内和分子间原子移位的混合物.
- 模拟证实了OTP刚性的假设是一种过度简化.
结论:
- 必须重新审视 ortho-terphenyl (OTP) 的刚性假设,从而影响其作为简单的玻璃过渡模型的实用性.
- 太赫兹振动模式显著影响材料弹性,这是生物分子等复杂系统的关键因素.
相关概念视频
Polymer Classification: Stereospecificity
2.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
2.4K
Polymer Classification: Crystallinity
2.8K
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...
2.8K
Types of Step-Growth Polymers: Polyesters
2.2K
The introduction of polyesters has brought major development to the textile industry. The wrinkle-free behavior of polyester blends has eliminated the need for starching and ironing clothes.
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
2.2K
Polymer Classification: Architecture
2.7K
Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
2.7K
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
6.0K
All ortho–para directors, excluding halogens, are activating groups. These groups donate electrons to the ring, making the ring carbons electron-rich. Consequently, the reactivity of the aromatic ring towards electrophilic substitution increases. For instance, the nitration of anisole is about 10,000 times faster than the nitration of benzene. The electron-donating effect of the methoxy group in anisole activates the ortho and para positions on the ring and stabilizes the corresponding...
6.0K
ortho–para-Directing Deactivators: Halogens
5.5K
Halogens are ortho–para directors. They are more electronegative than carbon. Therefore, as ring substituents, they can withdraw electrons through the inductive effect and deactivate the aromatic ring towards electrophilic substitution. Halogens also have an electron-donating resonance effect on the ring, which influences the orientation of the incoming electrophile. If an electrophile attacks at the ortho or the para position, the halogen donates electrons and stabilizes the intermediate...
5.5K


