确定水对SO的影响
Chao Ding1, Yang Cheng1, Hui Wang1
1Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, Shaanxi, 723001, P. R. China. ztianlei88@l63.com.
Physical chemistry chemical physics : PCCP
|June 5, 2023
概括
水分子显著影响三氧化硫 (SO3) 与甲醇 (CH3OH) 的反应,影响大气化学. 这些反应形成甲基硫酸盐 (CH3OSO3H) 和硫酸 (H2SO4),影响污染环境中的SO3损失.
科学领域:
- 大气化学 大气化学
- 化学动力学 化学动力学
- 计算化学计算化学
背景情况:
- 硫三氧化物 (SO3) 与甲醇 (CH3OH) 的反应对于污染地区的大气SO3损失至关重要.
- 等人之前的研究. (2019) 突出了SO3 + CH3OH反应,但忽略了水的影响.
- 对水分子的不完全考虑限制了在CH3OH污染地区SO3损失计算的准确性.
研究的目的:
- 为了全面研究水分子对SO3 + CH3OH反应的影响.
- 探索气相和空气-水界面上的这些反应.
- 提高预测甲醇污染环境中SO3损失的大气模型的准确性.
主要方法:
- 使用高级量子化学计算来确定反应路径和能量障碍.
- 波恩-奥本海默分子动力学 (BOMD) 模拟用于研究界面反应.
- 计算了速率系数,以评估不同反应途径的竞争力.
主要成果:
- 水分子显著降低了CH3OSO3H和H2SO4形成途径的能量障碍.
- 由H2O催化的CH3OSO3H形成与H2O辅助的H2SO4形成具有竞争力,高达15公里的高度.
- 在滴水表面,在皮秒时间尺度上观察到涉及离子对形成 (CH3OSO3-H3O+) 和链机制的界面反应.
结论:
- 水分子在SO3 + CH3OH反应中起着至关重要的作用,影响气相和界面过程.
- 甲基硫酸的形成受到水催化作用的显著影响.
- 在CH3OH污染的大气中精确建模SO3损失需要纳入水对这些反应的影响.
相关概念视频
The Soil Ecosystem
20.7K
Plants obtain inorganic minerals and water from the soil, which acts as a natural medium for land plants. The composition and quality of soil depend not only on the chemical constituents but also on the presence of living organisms. In general, soils contain three major components:
20.7K
Responses to Drought and Flooding
10.8K
Water plays a significant role in the life cycle of plants. However, insufficient or excess of water can be detrimental and pose a serious threat to plants.
10.8K
Water and Mineral Acquisition
33.3K
Specialized tissues in plant roots have evolved to capture water, minerals, and some ions from the soil. Roots exhibit a variety of branching patterns that facilitate this process. The outermost root cells have specialized structures called root hairs that increase the root surface, thus increasing soil contact. Water can passively cross into roots, as the concentration of water in the soil is higher than that of the root tissue. Minerals, in contrast, are actively transported into root cells.
33.3K
The Water Cycle
24.6K
The Earth’s hydrosphere includes all of the areas where the storage and movement of water occurs. Since water is the basis of all living processes, the cycling of water is extremely important to ecosystem dynamics.
24.6K
Xylem and Transpiration-driven Transport of Resources
24.2K
The xylem of vascular plants distributes water and dissolved minerals that are taken up by the roots to the rest of the plant. The cells that transport xylem sap are dead upon maturity, and the movement of xylem sap is a passive process.
24.2K
Effect of Sea Water on Concrete
304
Concrete exposed to seawater can undergo degradation like the dissolution of ettringite and gypsum, increasing the material's porosity and decreasing its strength. In contrast, the crystallization of salts within the concrete's pores can cause expansion, particularly above the waterline where evaporation occurs. Nonetheless, this expansion only happens when seawater, enabled by the concrete's permeability, manages to infiltrate the structure.
Concrete in areas between tide marks,...
Concrete in areas between tide marks,...
304


