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Simulation and Characterization of Tetracosane on Graphite: Molecular Dynamics Beyond the Monolayer
- Source :
- Journal of Physical Chemistry C, Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (2), pp.984-994. 〈10.1021/acs.jpcc.5b09677〉, Journal of Physical Chemistry C, 2016, 120 (2), pp.984-994. ⟨10.1021/acs.jpcc.5b09677⟩, Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (2), pp.984-994. ⟨10.1021/acs.jpcc.5b09677⟩
- Publication Year :
- 2016
- Publisher :
- HAL CCSD, 2016.
-
Abstract
- International audience; We present the results of extensive fully atomistic molecular dynamics (MD) simulations of tetracosane (C24H50) bilayer and trilayer systems adsorbed onto the basal plane of graphite. At low temperature, both layers of the bilayer exist in well-defined solid phases. With increasing temperature, the system exhibits separated smectic phases that eventually lead to melting. During this process, we observed a strong interlayer translational correlation and mobility between layers; however, the upper layer presents more intra- (chain) and intermolecular disorder because of a lack of confinement and a greater distance to the graphite substrate. Simulations of the perpendicular trilayer patch show that gauche defects provide the main mechanism for spreading of the bottom and outer perimeter of the patch in the solid, leading to the ultimate collapse of the patch with increasing temperature and formation of a flat (parallel) trilayer that melts at a higher temperature than the bilayer structure. The wide variety of structural order parameters, thermodynamic functions, and probability distributions we employed provide a clear picture of the roles of gauche defects, confinement, and interlayer correlation in the phases and phase transitions exhibited by these confined organic layers.
- Subjects :
- Materials science
Nanotechnology
02 engineering and technology
Carbon nanotube
010402 general chemistry
01 natural sciences
CARBON NANOTUBES
law.invention
Molecular dynamics
chemistry.chemical_compound
law
Monolayer
Perpendicular
Tetracosane
Graphite
Physical and Theoretical Chemistry
Bilayer
Intermolecular force
[CHIM.MATE]Chemical Sciences/Material chemistry
021001 nanoscience & nanotechnology
0104 chemical sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
General Energy
chemistry
Chemical physics
[ CHIM.MATE ] Chemical Sciences/Material chemistry
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 19327447 and 19327455
- Database :
- OpenAIRE
- Journal :
- Journal of Physical Chemistry C, Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (2), pp.984-994. 〈10.1021/acs.jpcc.5b09677〉, Journal of Physical Chemistry C, 2016, 120 (2), pp.984-994. ⟨10.1021/acs.jpcc.5b09677⟩, Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (2), pp.984-994. ⟨10.1021/acs.jpcc.5b09677⟩
- Accession number :
- edsair.doi.dedup.....caec82c163305af2562a2ecdda047932