SO2与水纳米滴表面的相互作用
Jie Zhong1, Chongqin Zhu1, Lei Li1
1Department of Chemistry, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.
Journal of the American Chemical Society
|October 31, 2017
概括
二氧化硫 (SO2) 与水的相互作用,从气相转变为液滴表面. 水滴大小影响SO2溶解,影响大气化学和气溶研究.
科学领域:
- 大气化学
- 计算化学
- 物理化学
背景情况:
- 二氧化硫 (SO2) 是一个重要的大气污染物. 了解它的溶解对于大气化学至关重要.
- 之前的研究使用密度函数理论 (DFT) 在0K理解SO2-水相互作用.
- 从J的光谱证据. 是的 在化学上. 这就是我现在所做的. 2005年和2006年支持SO2-水相互作用研究.
研究的目的:
- 在气相和纳米滴中对SO2与水的相互作用进行计算研究.
- 在不同的大气环境中探索SO2溶解行为.
- 了解水面和水滴大小对SO2相互作用的影响.
主要方法:
- 使用波恩-奥本海默分子动力学 (BOMD) 模拟.
- 在300K的气相中对SO2进行模拟.
- 模拟包括SO2与各种尺寸的水纳米滴相互作用.
主要成果:
- 在气相中,SO2与水的相互作用由S·O主导.
- 在水纳米滴上,随着滴粒大小的增加,结合 (O··H) 成为主导.
- 在空气-水界面的有利H原子暴露驱动主导相互作用的转变.
结论:
- 从气体到液滴表面的主导SO2相互作用的转变影响了SO2化学.
- 在水面上的SO2溶解会影响其反应部位和电友性.
- 这一发现对研究大气气溶和热层中的SO2化学有意义.
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