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

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. However, the simplicity of the simple-liquids makes that predictions based on the mentioned model systems are often at odds with measurement results obtained for real materials. One of the examples is an intriguing problem within the density scaling idea (which has attracted attention in recent decades due to its hallmarks of universality), i.e., the fact that difference between density scaling exponent and exponent of the equation of state is observed for real materials, whereas it has not been reported for the model system. Given this problem into account, we project new model systems, which in contrast to the simple-liquids exhibit structural anisotropy, and we examine the effect of molecular anisotropy on the dynamic and thermodynamic properties of the material. 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 [J.Chem.Phys.150,014501(2019)].