On the Use of Entropy-Scaling to Describe Dynamic Properties of a Dumbbell Model Under Confinement

Understanding transport coefficients such as the diffusivity, viscosity, and thermal conductivity of a fluid under confinement is valuable for both scientific research and engineering design. Empirical scaling relationships have emerged as a promising approach for predicting such quantities. In fact, recent studies have demonstrated that entropy- scaling relations provide a robust means to describe the dynamics of bulk and confined atomistic fluids. In this work we examine the extent to which these ideas can be used to characterize molecular fluids under confinement. Through the use of molecular dynamics and transition-matrix Monte Carlo simulations we study how confinement between atomic structured walls modifies the relationships between transport (translational and rotational diffusivity, characteristic relaxation times) and thermodynamic (excess entropy) properties of a dumbbell model.