Effect of flexibility on liquid-vapor coexistence and surface properties of tangent linear vibrating square well chains in two and three dimensions

Abstract

The effect of flexibility on liquid-vapor and interfacial properties of tangent linear vibrating square well chains is studied. Surface tension, orthobaric densities, vapor pressures, and interfacial thicknesses are reported and analyzed using corresponding states principles. Discontinuous molecular dynamics simulations in two and three dimensions are performed on rigid tangent linear vibrating square well chains of different lengths. In the case of two dimensions, simulation results of completely flexible tangent linear vibrating square well chains are also reported. Properties are calculated for chains of 2-12 monomers. Rigidity is controlled by trapping the first and last monomer in the chain in a vibrating well at half of the distance of the whole chain. Critical property values are reported as obtained from orthobaric densities, surface tensions, and vapor pressures. For the fully flexible chains, the critical temperatures increase with chain length but the effect saturates. In contrast, the critical temperatures increase for the rigid chains until no more critical point is found.