Abstract
The capability of hybrid particle-field models to account for phase coexistence has been debated in past literature. In fact, pure field approaches cannot account for the strong density deviations characteristic of phase-separation. Thus, particle-based representations mediated by field interactions were expected to suffer from the same bias, unless ad hoc corrections to the energy functional were introduced.
After having demonstrated that the hybrid particle-field theory can describe any physics dominated by two-body interactions (Ledum et al JCP 2023), here, we further validate our finding, showing that this level of modelling can account for phase separation. We show how we can reproduce the phase diagram of a multi-gaussian core monoatomic fluid, as well as the gas/liquid separation for a diatomic system.
Published: November, 13. 2024: https://doi.org/10.1021/acs.jpcb.4c05525
Funding
This work is supported by the NFR through the CoE Hylleraas Centre for Quantum Molecular Sciences grant (262695), by Sigma 2 through the Norwegian Supercomputing and Storage Programs (grant numbers NN4654K, NS4654K), and by the DFG within the project B5 of the TRR-146 (project number 233630050).