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
Keyword: Water–carbon potential functions,Graphite,Contact angle,Molecular dynamics,Water–graphite interface
Original language | English |
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Journal | Molecular Simulation |
Volume | 4 |
Pages (from-to) | 205-216 |
ISSN | 0892-7022 |
DOIs | |
Publication status | Published - 2004 |
Externally published | Yes |