Local Density Potentials for Liquid-Liquid Phase Separation

Developed computationally efficient many-body potentials for improving solvent models in implicit-solvent systems using variational inference techniques. Benchmarked on folding of alkanes and liquid–liquid phase separation in coarse-grained aqueous solutions of small hydrophobes (benzene and methanol).

Depending only on the mean-field local density around solute particles, these potentials significantly improved predictions of pair structure and clustering behavior across widely varying mixture compositions — among the few structurally accurate molecular models of liquid–liquid phase separation in the chemical engineering literature.

• First paper introducing the local density potential
• Second paper on benzene–water phase behavior
• Submitted as a pair style to LAMMPS