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New forcefield for water nanodroplet on a graphene surface

Włoch, J., Terzyk, A.P. and Kowalczyk, P. (2017) New forcefield for water nanodroplet on a graphene surface. Chemical Physics Letters, 674 . pp. 98-102.

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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.

Item Type: Journal Article
Murdoch Affiliation(s): School of Engineering and Information Technology
Publisher: Elsevier
Copyright: © 2017 Elsevier B.V.
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