Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models

Richard I. Jaffe, Pedro Gonnet, Thomas Werder, Jens Honore Walther, Petros Koumoutsakos

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Molecular dynamics simulations of water droplets on graphite are carried out to determine the contact angle for different water–carbon potential functions. Following the procedure of Werder et al. [J. Phys. Chem. B, 107 (2003) 1345], the C–OLennard–Jones well depth is varied to recover the experimental value for the contact angle ð84–868Þ using a 2000-molecule water droplet and compensating for the line tension effect that lowers the contact angle for increasing droplet size. For the discrete graphite surface model studied by Werder et al., the effects of adding C–H Lennard–Jones interactions and changing the long-range cut-off distance are considered. In addition, a continuum graphite surface model is studied for which the water–graphite interaction energy depends only on the normal distance (z) from the water oxygen to the surface. This new model, with z210 repulsion and z 24 attraction, is formulated in terms of the standard Lennard–Jones parameters, for which the recommended values are sCO 5 3.19A ° and 1CO 5 0.3651 kJ/mol.
Keyword: Water–carbon potential functions,Graphite,Contact angle,Molecular dynamics,Water–graphite interface
Original languageEnglish
JournalMolecular Simulation
Volume4
Pages (from-to)205-216
ISSN0892-7022
DOIs
Publication statusPublished - 2004
Externally publishedYes

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