Speaker
Description
Molecular dynamics (MD) simulations at all-atom resolution provide valuable insights into the relationship between atomic-scale structures and the macroscopic properties of materials. In this study, we performed MD simulations on a broad set of aprotic ionic liquids (ILs) to assess whether incorporating atomic polarizability into the force field enhances the accuracy and reliability of predicted thermodynamic and structural properties of these materials, specifically the melting enthalpy and glass-transition temperature. Three approaches to the polarizability were evaluated: the Drude oscillator model, the self-consistent AMOEBA force field (explicit polarizability treatments), and charge scaling (implicit polarizability). A non-polarizable classical force field served as a reference level of theory. Leveraging IT4I computational resources at Karolina and the LAMMPS simulation software, we found that the Drude oscillator model provided the best overall performance for both properties studied, with average deviations from experimental data of about 30% and 11 K for the fusion enthalpy and glass-transition temperature, respectively. Furthermore, the Drude model demonstrated stronger qualitative correlations with experimental data, highlighting its potential for IL design. Additional analyses, exploring correlations between simulated data and IL-specific descriptors, were also performed to support the understanding of the behavior of ILs in the context of their structure and interactions.
