Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants
Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants
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DOI：
10.1007/s11249-022-01583-6
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发表时间：
2022-03
影响因子：
3.2
通讯作者：
Ting Liu;Pawan Panwar;A. Khajeh;M. Rahman;P. Menezes;A. Martini
中科院分区：
文献类型：
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作者：
Ting Liu;Pawan Panwar;A. Khajeh;M. Rahman;P. Menezes;A. Martini
鳞离子液体（IL）具有各种用途，包括作为环境友好的润滑剂和润滑剂添加剂。这些离子液体的性质和行为取决于它们的化学组成，即，阳离子和阴离子组合以及操作条件。了解组成、条件和润滑剂相关性质之间关系的一种方法是经典分子动力学模拟。虽然这一研究领域仍在兴起，但发展迅速，因此对这一主题进行审查是及时的。在这里，我们回顾力场为基础的分子动力学模拟的磷离子液体，重点是物理，化学和热性能相关的润滑剂。在以前的研究中报告的属性是密度，粘度，自扩散率，离子电导率，热容量和热稳定性，以及与其他化合物的相互作用，包括与固体表面。阴离子和阳离子，以及条件，如温度，对这些性能的影响，确定和分析的阴-阳离子的结构，取向和相互作用。最后，总结了趋势，并确定了未来研究的机会。图形摘要
Phosphonium ionic liquids (ILs) have various uses, including as environmentally benign lubricants and lubricant additives. The properties and behavior of these ILs depend on their chemical composition, i.e., cation and anion combination, and the operating conditions. One approach to understanding the relationships between composition, conditions, and lubricant-relevant properties is classical molecular dynamics simulation. Although this research area is still emerging, it is growing rapidly, so a review of the topic is timely. Here, we review force field-based molecular dynamics simulations of phosphonium ILs, with emphasis on physical, chemical, and thermal properties relevant to lubricants. Properties reported in previous studies are density, viscosity, self-diffusivity, ionic conductivity, heat capacity, and thermal stability, as well as interactions with other compounds, includingand, and solid surfaces. The effects of anion and cation, as well as conditions such as temperature, on these properties are identified and analyzed in terms of anion-cation structure, orientation, and interactions. Finally, trends are summarized and opportunities for future research are identified.Graphical Abstract