Kunhunni Amith, Varghese Sleeba, Kannam Sridhar Kumar, Sathian Sarith P, Daivis Peter J, Todd B D
Department of Applied Mechanics and Biomedical Engineering, Indian Institute of Technology Madras, Chennai 600036, India.
Department of Mathematics, School of Science, Computing and Engineering Technologies, Swinburne University of Technology, Hawthorn, Victoria 3122, Australia.
J Chem Phys. 2024 Nov 28;161(20). doi: 10.1063/5.0232332.
The present study employs equilibrium molecular dynamics simulations to explore the potential mechanism for controlling friction by applying electrostatic fields in nanoconfined aqueous electrolytes. The slip friction coefficient demonstrates a gradual increase corresponding to the surface charge density for pure water and aqueous electrolytes, exhibiting a similar trend across both nanochannel walls. An expression is formulated to rationalize the observed slip friction behavior, describing the effect of the electric field on the slip friction coefficient. According to this formulation, the slip friction coefficient increases proportionally to the square of the uniform electric field emanating from the charged electrode. This increase in slip friction results from the energy change due to the orientation polarization of interfacial water dipoles. The minimal variations in the empirically determined proportionality constant for pure water and aqueous electrolytes indicate that water polarization primarily governs slip friction at charged interfaces. These findings offer insights into the electrical effects on nanoscale lubrication of aqueous electrolytes, highlighting the significant role of water polarization in determining slip.
本研究采用平衡分子动力学模拟方法,以探索在纳米受限水性电解质中施加静电场来控制摩擦的潜在机制。对于纯水和水性电解质,滑动摩擦系数随表面电荷密度的增加而逐渐增大,在两个纳米通道壁上呈现出相似的趋势。推导了一个表达式来解释观察到的滑动摩擦行为,描述电场对滑动摩擦系数的影响。根据该表达式,滑动摩擦系数与从带电电极发出的均匀电场的平方成正比增加。滑动摩擦的这种增加是由于界面水偶极子的取向极化导致的能量变化。纯水和水性电解质的经验确定的比例常数的最小变化表明,水的极化主要控制带电界面处的滑动摩擦。这些发现为水性电解质纳米级润滑的电效应提供了见解,突出了水极化在决定滑动方面的重要作用。