The effect of molecular architecture on the physical properties of supercooled liquids studied by MD simulations: Density scaling and its relation to the equation of state.

Abstract

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement results obtained for real materials. One of the examples is an intriguing problem within the density scaling idea that has attracted attention in recent decades due to its hallmarks of universality, i.e., the fact that the difference between the density scaling exponent and the exponent of the equation of state is observed for real materials, whereas it has not been reported for the model system. In this paper, we use new model molecules of simple but anisotropic architecture to study the effect of molecular anisotropy on the dynamic and thermodynamic properties of the system. We identify the applicable range of intermolecular interactions for a given physical process, and then we explain the reason for observed differences between the behavior of the model and real systems. It demonstrates that the new model systems open broad perspectives for simulation and theoretical research, for example, into unifying concepts in the glass transition physics.