从碳化合物燃料中吸附沉积控制添加剂的分子洞察力
Carlos Corral-Casas1, Carlos Ayestarán Latorre1, Chiara Gattinoni2
1Department of Mechanical Engineering, Imperial College London, South Kensington Campus, London SW7 2BX, United Kingdom.
Langmuir : the ACS journal of surfaces and colloids
|January 16, 2025
概括
分子模拟可以选燃料的沉积控制添加剂 (DCAs). 与传统类型相比,zwitterionic表面活性剂对燃料沉积物具有优越的结合性,有助于减少排放.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 燃料添加剂 燃料添加剂
背景情况:
- 发动机沉积物降低了性能,增加了排放,特别是在直接注射系统中.
- 沉积物控制添加剂 (DCAs) 是表面活性剂,通过悬浮前体来防止沉积物形成.
- 多芳香碳化合物是碳状发动机沉积物的主要组成部分.
研究的目的:
- 使用分子模拟来虚拟选与多芳香碳化合物结合的表面活性剂.
- 为了比较zwitterionic表面活性剂与常规聚伊索布丁胺 (PIBSI) DCA的疗效.
- 了解在沉积前体上控制DCA吸附的分子相互作用.
主要方法:
- 用自适应偏移力方法进行分子动力学模拟,以计算平均力潜力.
- 在汽油和柴油燃料替代品中进行的模拟.
- 密度函数理论 (DFT) 计算以验证力场和分析分子间相互作用.
主要成果:
- 兹维特基表面活性剂与多芳香碳化合物结合的强度明显高于PIBSI.
- 齐维特表面活性剂中的四级离子增强了结合,而PIBSI的氨基群显示出较弱的吸附.
- 对这两种表面活性剂来说,强度是吸附自由能量的主要组成部分.
- 表面活性剂吸附在柴油替代品 (n-hexadecane) 中略弱于汽油替代品 (iso-octane) 由于硬质阻碍.
结论:
- 分子模拟为加速发现新型DCA提供了一个有希望的方法.
- 改进的DCA配方可以提高燃油效率和减少排放.
- 了解分子间力量是设计有效的沉积控制添加剂的关键.
相关概念视频
01:23Electrophilic Addition of HX to 1,3-Butadiene: Thermodynamic vs Kinetic Control
2.5K
The addition of a hydrogen halide to 1,3-butadiene gives a mixture of 1,2- and 1,4-adducts. Since more substituted alkenes are more stable, the 1,4-adduct is expected to be the major product. However, the product distribution is strongly influenced by temperature; low temperature favors the 1,2-adduct, whereas the 1,4-adduct is predominant at high temperature.
2.5K
01:09Analyte Adsorption and Distribution
598
In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and...
598
02:13Reduction of Alkenes: Catalytic Hydrogenation
11.8K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
11.8K