在大气纳米粒子中自由和可访问体积的几何分析
Panagiotis G Mermigkis1,2, Katerina S Karadima1,2, Spyros N Pandis1,2
1Department of Chemical Engineering, University of Patras, GR 26504, Patras, Greece.
ACS omega
|September 25, 2023
概括
计算机模拟显示,大气中的纳米粒子.
科学领域:
- 大气化学和物理大气化学和物理
- 纳米粒子科学是一个科学领域.
- 计算建模计算建模
背景情况:
- 大气中的纳米粒子显著影响气候和空气质量.
- 了解纳米粒子内部结构对于预测它们的行为至关重要.
- 之前的研究缺乏关于纳米粒子孔状结构的详细原子层洞察力.
研究的目的:
- 通过计算分析大气纳米粒子内的自由和可访问的体积.
- 研究有机含量和相对湿度对纳米粒子孔结构的影响.
- 为了确定纳米粒子内的分子的扩散途径.
主要方法:
- 计算机生成的纳米粒子的原子微结构.
- 用于几何分析的德劳内图片.
- 蒙特卡洛集成用于计算免费和可访问的卷.
主要成果:
- 自由体积主要位于有机丰富的领域.
- 非有机物占主导地位的区域显示最小可访问体积 (<1 Å).
- 在具有高有机质量和低相对湿度的纳米颗粒中观察到最大的毛孔.
结论:
- 固体无机核心作为扩散障碍.
- 水和有机领域促进纳米粒子内的分子扩散.
- 高相对湿度可以改变孔隙分布,但很可能通过水相保持快速扩散.
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