Molecular dynamics study on effects of nanostructures on adsorption onto solid surface

Molecular dynamics simulations are conducted to investigate an influence on a molecular adsorption by attaching nanostructures formed on a solid surface. A fluid molecular region confined between top and bottom solid walls at a thermal equilibrium of gas-liquid two phase is employed as a calculation system, using a Lennard-Jones model for its interparticle potential. Simulation results show that, in the presence of the regularly arranged slit structures at a nanometer scale on the solid surface, an adsorption amount of the fluid molecules increases in comparison with that without the slit structures under the present calculation conditions. Also we find that, with the slit structure surface, the momentum accommodation coefficient increases in the perpendicular direction to the slit structure compared to that with the flat surface. As the interaction between solid and fluid molecules gets strong, the value of momentum accommodation coefficient of the slit structure surface gets close to that of the flat surface. (C) 2016 Elsevier Ltd. All rights reserved.