过渡三协调氧在酸盐融的流动中的关键作用
Longfei Gao1,2, Xingchen Liu1,2, Jin Bai1,2
1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P.R. China. liuxingchen@sxicc.ac.cn.
Physical chemistry chemical physics : PCCP
|February 20, 2024
概括
高温酸盐融流是由短暂的三协调氧 (TO) 图案解释的,挑战了传统理论. 这一发现影响了对岩和工业矿物过程的理解.
科学领域:
- 地质化学 地质化学
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
背景情况:
- 高温酸融体的运输特性对于岩动力学和工业过程至关重要.
- 传统的聚合度理论,基于灭的融,无法解释异常的融特性.
研究的目的:
- 使用先进的模拟技术研究CaO-Al2O3-SiO2化的流动机制.
- 提供关于融化流和原子扩散的基本化学理解.
主要方法:
- 在高温大气条件下进行*ab initio*分子动力学 (AIMD) 模拟.
- 分析了酸盐化的动态结构.
- 应用分子轨道理论来阐明流动机制.
主要成果:
- 在SiOAl2中确定过渡的三协调氧 (TO) 作为融流和扩散中的关键中间体.
- 观察到TO和桥梁氧 (BO) 之间的频繁过渡是流动性的主要因素.
- 融流动性与SiOAl2类型TO图案密度相关.
结论:
- 这项研究挑战了传统的高温化的聚合度理论.
- 短暂的图案,特别是SiOAl2,对于理解融特性至关重要.
- 重新评估高温液体特性需要监测这些地球和工业应用的短暂结构特征.
相关概念视频
Molecular and Ionic Solids
17.1K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.1K
Cooperative Allosteric Transitions
2.5K
2.5K
Valence Bond Theory
8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K
Isothermal Processes
3.6K
A thermodynamic process that occurs at constant temperature is called an isothermal process. Heat slowly flows into the system or out of the system to maintain thermal equilibrium. Processes involving phase changes like water evaporation into steam or freezing water into ice at a constant temperature are examples of Isothermal Processes.
An ideal gas can also undergo isothermal expansion or compression.
For example, consider 1 mole of an ideal gas inside an isolated cylinder at initial volume V...
An ideal gas can also undergo isothermal expansion or compression.
For example, consider 1 mole of an ideal gas inside an isolated cylinder at initial volume V...
3.6K
Porosity in Cement Paste
135
The porosity of concrete is a measure of the void spaces within its structure. These spaces impact its strength and durability significantly. When water and cement interact, a chemical reaction called hydration creates a semi-solid paste. This paste includes combined water, making up approximately 23% of the cement's dry mass, and gel water, which fills minuscule voids known as gel pores, accounting for about 28% of the cement gel volume.
The balance of water to cement in the mix is...
The balance of water to cement in the mix is...
135
Phase Transitions: Melting and Freezing
12.4K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
12.4K


