On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes
| Autor: | Jens Honore Walther, Petros Koumoutsakos, Richard L. Jaffe, T. Werder, Timur Halicioglu |
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| Rok vydání: | 2003 |
| Předmět: |
Materials science
Hydrogen bond Binding energy chemistry.chemical_element Nanotechnology Interaction energy Carbon nanotube Surfaces Coatings and Films law.invention Contact angle Molecular dynamics Chemical engineering chemistry Chemical physics law Materials Chemistry Graphite Physical and Theoretical Chemistry Carbon |
| Zdroj: | The Journal of Physical Chemistry B. 107:1345-1352 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | 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 × 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 eCO = 0.392 kJ mol-1 and σCO = 3.19 A. For this new water−carbon interaction potential, we present density profiles and hydrogen bond distributions for a water droplet on graphite. |
| Databáze: | OpenAIRE |
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