Journal article
New forcefield for water nanodroplet on a graphene surface
Chemical Physics Letters, Vol.674, pp.98-102
2017
Abstract
We propose a new forcefield for water TIP4P/2005 nanodroplet sitting on a surface of a graphene. Existing in literature forcefield uses the SPC/E model. However, this model does not predict the accurate water surface tension, and in this way a contact angle (CA) can also be incorrect. Additionally, our new calibration bases on the results of long - term simulation, and on a new procedure of CA calculation, and this is crucial for the estimation of precise and equilibrium values. Finally, we discuss the new dependence of the water nanodroplet line tension on the energy of water - graphene interactions.
Details
- Title
- New forcefield for water nanodroplet on a graphene surface
- Authors/Creators
- J. Włoch (Author/Creator) - Nicolaus Copernicus UniversityA.P. Terzyk (Author/Creator) - Nicolaus Copernicus UniversityP. Kowalczyk (Author/Creator) - Murdoch University
- Publication Details
- Chemical Physics Letters, Vol.674, pp.98-102
- Publisher
- Elsevier
- Identifiers
- 991005546025507891
- Copyright
- © 2017 Elsevier B.V.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.160 Microfluidic Devices & Superhydrophobicity
- 2.160.365 Superhydrophobic
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry