New forcefield for water nanodroplet on a graphene surface

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. (C) 2017 Elsevier B.V. All rights reserved.