The physical interactions important to describing the absorption of water on graphene are still a matter of debate. We present progress towards a model potential that accurately describes this interaction. Symmetry-adapted perturbation theory (SAPT) calculations are used to dissect the net interaction energy of a water molecule interacting with finite hydrocarbon models of graphene into electrostatics, exchange-repulsion, polarization, and dispersion contributions. Gaussian distributed multipole analysis (GDMA) is applied to increasingly large polycyclic aromatic hydrocarbons (PAHs), C6n2H6n, to separate the multipole contribution to the electrostatics from that of charge-penetration. When the distributed moments of C96H24 are used to extrapolate to the water-graphene limit, the electrostatics converge smoothly and compare well with more sophisticated approaches, like Ewald summation. The net polarization energy is separated into induced atomic moment and charge-flow contributions via a modified version of the Mayer-Åstrand polarization model.

Developing an accurate model potential for the water-graphene interaction

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.