Coarse-Grained Molecular Dynamics Simulations of Organic Friction Modifier Adsorption on Rough Surfaces under Shear

Abstract

Reducing friction energy losses is crucial in mechanical systems, often achieved through lubrication strategies employing friction modifiers. These additives adsorb onto surfaces, forming boundary film to prevent solid–solid contacts. However, atomistic simulation techniques used to study these additives often ignore surface roughness due to high computational cost. This study addresses this gap by employing Coarse-Grained Molecular Dynamics (CG MD) to investigate the impact of surface roughness on the adsorption of Organic Friction Modifiers (OFMs) under shear. Traditional self-diffusion methods prove inadequate for determining the damping coefficients in CG models because of strong OFM adsorption effects. Therefore, shear-induced motion is introduced for the coefficient determination. The simulation reveals that a symmetrical model (identical opposing surfaces) shows OFM slip, desorption, and re-adsorption trends on rough surfaces, while an asymmetrical model (smooth cylinder on a flat surface) demonstrates increased adsorption on rough flat surfaces (up to 60.9%) compared to smooth flat surfaces under similar shearing conditions. However, rough flat surfaces with a smaller wavelength (6 nm) exhibit faster OFM desorption along the asperity region, up to four times more than a 24 nm wavelength surface. This research emphasizes the importance of considering surface roughness in simulating OFM behavior for lubrication applications.

Keywords

• coarse-grained
• molecular dynamics
• surface roughness
• friction modifiers