碳测量页岩中有机物质的分子模型:基于实验性特征的结构构造和评估
Kunjie Li1,2, Hongwu Tian3, Yanxia Liang2
1Key Laboratory of Coal Science and Technology (Ministry of Education), Taiyuan University of Technology, Taiyuan 030024, China.
Molecules (Basel, Switzerland)
|July 14, 2023
概括
这项研究模拟了煤页岩中的有机物质,揭示了具有良好的连接性的超微孔 (<1 nm) 是甲吸附和气体迁移的关键. 这些发现提高了对页岩气潜力的理解.
科学领域:
- 地质化学 地质化学
- 材料科学 材料科学 材料科学
- 石油地质学 石油地质学
背景情况:
- 煤炭测量页岩有机物 (OM) 在碳化合物产生和储存中起着至关重要的作用.
- 了解OM的分子和孔隙结构对于预测气体迁移和吸附行为至关重要.
研究的目的:
- 为了研究煤矿石页岩中有机物质的分子和微孔结构.
- 为分析气体吸附和迁移开发现实的OM的宏分子和毛孔模型.
主要方法:
- 混合实验模拟方法使用元素分析,13C NMR,XPS和FTIR来确定OM结构参数.
- 使用FIB-SEM和TEM构建2D和3DOM分子模型和毛孔网络模型.
- 在3D OM模型上进行甲吸附模拟.
主要成果:
- 已建立的2D (C177H160O8N2S) 和3D OM宏分子模型,密度为1.41 g/cm3.
- 观察到较大的OM孔 (20-350 nm和<10 nm) 的连接性差,但在超微孔 (3-10 Å) 的连接性好.
- 在OM孔隙<1 nm.的显著的甲吸附能力 (103 cm3/g在7 MPa) 已被证明.
结论:
- 在3D OM宏分子模型中,超微孔 (<1 nm) 是气体扩散的主要通道,并且具有相当大的甲吸附能力.
- 开发的混合方法为研究页岩层中的气体迁移提供了一个强大的工具.
- 这些发现为页岩气的储存和运输机制提供了洞察力.
更多相关视频
相关概念视频
02:00Molecular Models
38.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.7K
01:18Molecular Shapes
57.0K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
Two regions of electron density in a diatomic...
57.0K
01:18Structure of Benzene: Molecular Orbital Model
9.3K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
9.3K
01:12Carbon Skeletons
107.8K
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...
107.8K
02:34Molecular Structure and Acidity
17.4K
An acid can be deprotonated to form a conjugate base or an anion. If the produced anion is more stable, then the acid is stronger. On the contrary, if the anion is unstable, then the acid is weaker. Hence, to determine the acidity of the compound, the stability of its conjugate base is studied using various factors.
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
17.4K
01:07Structure of Benzene: Kekulé Model
9.2K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
9.2K