|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Understanding Hydrophobicity Trends in Mixed F/H Terminated C(111) Surfaces through DFT and Classical Point-Charge Force Fields
||Leonhard Mayrhofer, Gianpietro Moras, N Mulakuri, Michael Moseler, Paul A Stevens, Srinivasan Rajagopalan
|On-Site Speaker (Planned)
DFT is used to study the interaction of water molecule(s) with mixed fluorine and hydrogen terminated C(111) surfaces. While water weakly physisorbs on fully H- and F-terminated surfaces, interaction with mixed F- and H-terminated surfaces is observed to be stronger and dominated by electrostatics. The factors governing the origin of the enhanced electrostatic field for mixed coverage, as well as polar hydrophobicity in fully F-terminated surfaces, are discussed.
The studies were continued towards the development of a classical point-charge force field, based on the Optimized Potentials for Liquid Simulations. Using results from classical MD simulations, hydrophobicity trends are discussed based upon water contact angles calculated for various surfaces. The limits of applicability of classical point-charge force fields are discussed, with illustrative examples of breakdown scenarios. Finally, an attempt is made to extend the study to amorphous carbon materials as substrates and probe applicability of the model for other adsorbates.
||Planned: A print-only volume