Orientation of Linear Liquid Alkane on Solid Surface of Face Centered Cubic Lattice of (100), (110) and (111)

Abstract

Solid-liquid (S-L) interfaces are found in numerous engineering applications, such as lubrication and coating systems as well as thermal interface materials. Understanding the interactions between (S-L) is crucial for optimizing various engineering applications. The main objective of this study is to provide insight regarding liquid adsorption on solid surfaces using non-equilibrium molecular dynamics simulations. To achieve this goal, a liquid confined between solid surfaces will be modeled to match the real state of contact interfaces using a constant temperature as a baseline. The results highlight a significant relationship between the peak height values of the liquid adsorption layer, density profile, and radius of gyration. Specifically, the peak height density at the S-L interfaces for the crystal plane (110) is 784.756 kg/m3, followed by (100) at 801.786 kg/m3, and finally the highest is for the crystal plane (111), at 966.940 kg/m3. Whereas the radius of gyration at the S-L interfaces for crystal planes (100) and (111) is approximately 7.45 × 10-21 m2, but for crystal plane (110) it is less and measures approximately 7.06 × 10-21 m2. Conclusion, the adsorption layer of solid density near solid-liquid interfaces is significantly influenced by the peak height of the solid's density. Higher density results in a higher adsorption layer of liquid near solid-liquid interfaces. The number of solid density layers does not affect the height of adsorption layers for liquids.