TY - JOUR
T1 - On the Water-Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes
AU - Werder, T.
AU - Walther, Jens Honore
AU - Jaffe, R.L.
AU - Halicioglu, T.
AU - Koumoutsakos, P.
PY - 2003
Y1 - 2003
N2 - A systematic molecular dynamics study shows that the contact angle of a water droplet on graphite changes
significantly as a function of the water-carbon interaction energy. Together with the observation that a linear relationship can be established between the contact angle and the water monomer binding energy on graphite,
a new route to calibrate interaction potential parameters is presented. Through a variation of the droplet size
in the range from 1000 to 17 500 water molecules, we determine the line tension to be positive and on the
order of 2 x 10-10 J/m. To recover a macroscopic contact angle of 86°, a water monomer binding energy of -6.33 kJ mol-1 is required, which is obtained by applying a carbon-oxygen Lennard-Jones potential with the parameters ϵCO = 0.392 kJ mol-1 and δCO = 3.19 Å. For this new water-carbon interaction potential, we present density profiles and hydrogen bond distributions for a water droplet on graphite.
AB - A systematic molecular dynamics study shows that the contact angle of a water droplet on graphite changes
significantly as a function of the water-carbon interaction energy. Together with the observation that a linear relationship can be established between the contact angle and the water monomer binding energy on graphite,
a new route to calibrate interaction potential parameters is presented. Through a variation of the droplet size
in the range from 1000 to 17 500 water molecules, we determine the line tension to be positive and on the
order of 2 x 10-10 J/m. To recover a macroscopic contact angle of 86°, a water monomer binding energy of -6.33 kJ mol-1 is required, which is obtained by applying a carbon-oxygen Lennard-Jones potential with the parameters ϵCO = 0.392 kJ mol-1 and δCO = 3.19 Å. For this new water-carbon interaction potential, we present density profiles and hydrogen bond distributions for a water droplet on graphite.
U2 - 10.1021/jp0268112
DO - 10.1021/jp0268112
M3 - Journal article
SN - 1520-6106
VL - 107
SP - 1345
EP - 1352
JO - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
JF - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
ER -