在天然气中元素硫的可溶性演变,含有不同的H2S含量
Shuangli Yue1, Li Wang2, Nong Li3
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
Journal of molecular modeling
|April 25, 2024
概括
在天然气中元素硫的溶解性对于防止沉积至关重要. 分子动力学模拟显示甲和二氧化碳充当抗溶剂,通过明确的分子机制降低硫溶解度.
科学领域:
- 地质化学 地质化学
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 基本硫溶性对于管理高硫气体形成中的硫沉积至关重要.
- 已知硫的溶解度与硫化 (H2S) 含量不同,硫化是天然气中主要的溶剂.
- 在将甲 (CH4) 和/或二氧化碳 (CO2) 添加到H2S后,溶解率降低背后的机制尚不清楚.
研究的目的:
- 阐明负责减少元素硫溶解度的分子机制.
- 研究甲和二氧化碳对富含H2S环境中的硫溶性的抗溶剂作用.
主要方法:
- 利用一种经过修改的直接共存方法与分子动力学 (MD) 模拟.
- 使用LAMMPS包进行模拟,使用Packmol进行初始模型构建.
- 应用了S8,H2S,CO2的特定电位,以及CH4的Trappe-UA力场.
主要成果:
- 成功地复制了观察到的溶解度变化与变化的H 2S含量.
- 将显著的可溶性降低解释为CH4和CO2的抗溶剂作用.
- 提供了分子层面的洞察力,了解硫-溶剂相互作用.
结论:
- 这项研究阐明了在CH4和CO2的存在下减少硫溶性的分子机制.
- 这些发现为优化控制天然气开发中的硫沉积策略提供了有价值的数据.
- 强调在天然气加工中考虑抗溶剂效应的重要性.
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