从模拟中揭示了使燃料在离子液体和深性溶剂中的提取脱硫成为可能的关键因素
1Department of Chemistry, University of Miami, Coral Gables, Florida 33146, United States.
The journal of physical chemistry. B
|July 6, 2023
概括
离子液体 (ILs) 在去除燃料中的耐火硫化合物方面,表现优于深度溶解剂 (DESs). 分子动力学模拟显示,ILs具有更强的相互作用,增强了提奥芬,二西奥芬和4-甲基二西奥芬的提取.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 材料科学 材料科学 材料科学
- 环境科学 环境科学
背景情况:
- 严格的环境法规需要先进的燃料脱硫技术.
- 传统的方法与耐火硫化合物如烯 (TS),二二二 (DBT) 和4-甲基二二二 (MDBT) 进行斗争.
研究的目的:
- 为了研究离子液体 (IL) 和深溶解剂 (DES) 作为耐火硫化合物的提取剂的有效性.
- 阐明调节ILs和DESs提取效率的分子相互作用.
主要方法:
- 用分子动力学 (MD) 模拟来建模IL和DES系统.
- 使用自由能量扰动 (FEP) 计算来确定过剩的化学潜力和溶解能.
- 分析的重点是溶解物-离子相互作用,阴离子-π堆叠和键.
主要成果:
- 与DES相比,离子液,特别是具有较大离子的液体,具有较高的提取潜力.
- 溶解物-离子相互作用和π-π与[BMIM]堆叠是IL效率的关键驱动因素.
- 德斯表现出较弱的静电相互作用,包括键和-π相互作用.
结论:
- 预计离子液体对耐火硫化合物比DES更有效的提取剂.
- 了解分子相互作用对于设计高效的脱硫溶剂至关重要.
- 这些发现为提取硫化合物的实验趋势提供了洞察力.
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