纯和含的无形碳的初始结构动态
Brad A Steele1, Sorin Bastea2, I-Feng W Kuo1
1Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, 7000 East Ave., Livermore, California, 94550, USA.
Scientific reports
|November 11, 2023
概括
无形碳是一种无形的碳.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 无形碳 (a-C) 的特性取决于结构,密度和杂质.
- 了解AC形成对于定制其应用至关重要.
研究的目的:
- 研究高温和高压下无形碳结构的演变.
- 分析加入对a-C特性的影响.
主要方法:
- 使用了初始分子动力学模拟.
- 在高温和高压下模拟液体火过程.
- 在亚纳秒时间尺度上检查了结构演变.
主要成果:
- 类似石墨的密度促进了分层的sp2结构 (类似于MAC).
- 类似钻石的密度导致四面体sp3结构 (DLC).
- 添加增强了碳结构动图,并抑制了相位分离.
结论:
- a-C结构对密度和加工条件高度敏感.
- 在高压下,杂物仍然嵌入a-C.
- 模拟提供了关于a-C和a-CN形成机制的见解.
相关概念视频
Structures of Carboxylic Acid Derivatives
2.6K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.6K
Structure of Amines
2.6K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
2.6K
NMR Spectroscopy Of Amines
8.9K
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
8.9K
Aromatic Hydrocarbon Anions: Structural Overview
2.8K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
Due to the absence of continuous...
2.8K
Chirality at Nitrogen, Phosphorus, and Sulfur
5.7K
Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
5.7K
Carbon Skeletons
107.7K
Life on Earth is carbon-based, as all macromolecules that make up living organisms contain carbon atoms. All organic compounds have a carbon backbone. Each carbon atom is tetravalent and can bond with four other atoms, making it an extraordinarily flexible component of biological molecules. Because carbon’s valence electrons are stable, it rarely becomes an ion. As the carbon chain increases in length, structural modifications such as ring structures, double bonds, and branching side...
107.7K


