TY - JOUR
T1 - Wettability of graphene-coated surface
T2 - Free energy investigations using molecular dynamics simulation
AU - Hung, Shih-Wei
AU - Hsiao, Pai-Yi
AU - Chen, Chien-Pin
AU - Chieng, Ching-Chang
PY - 2015/4/16
Y1 - 2015/4/16
N2 - A clear understanding of the wettability of graphene and graphene-coated surfaces is of critical importance for the practical applications of graphene. The present study provides microscopic and thermodynamic perspectives into the wettability of graphene-coated surfaces by molecular dynamics simulations along with free energy calculations utilizing the umbrella sampling. The water droplet adhesion process on graphene-coated surface was characterized by the change in surface area, mean force, and free energy of the droplet. The thermodynamic landscape analysis reveals that the different contributions to the free energies from different underlying substrates induce different entropic resistances from graphene, which leads to the similarity in wettability for graphene-coated silicon and hydroxylated silicon dioxide substrates. © 2015 American Chemical Society
AB - A clear understanding of the wettability of graphene and graphene-coated surfaces is of critical importance for the practical applications of graphene. The present study provides microscopic and thermodynamic perspectives into the wettability of graphene-coated surfaces by molecular dynamics simulations along with free energy calculations utilizing the umbrella sampling. The water droplet adhesion process on graphene-coated surface was characterized by the change in surface area, mean force, and free energy of the droplet. The thermodynamic landscape analysis reveals that the different contributions to the free energies from different underlying substrates induce different entropic resistances from graphene, which leads to the similarity in wettability for graphene-coated silicon and hydroxylated silicon dioxide substrates. © 2015 American Chemical Society
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UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84928011358&origin=recordpage
U2 - 10.1021/jp511036e
DO - 10.1021/jp511036e
M3 - RGC 21 - Publication in refereed journal
SN - 1932-7447
VL - 119
SP - 8103
EP - 8111
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
IS - 15
ER -