3 papers
physics.chem-ph2025
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R. Allen LaCour +3
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil cha…
physics.chem-ph2024
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
R. Allen LaCour, Joseph P. Heindel, Ruoqi Zhao +1
A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. How…
physics.chem-ph2024
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
J. P. Heindel, L. Kim, M. Head-Gordon +1
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous sol…