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Molecular dynamics simulation of a Gold nanodroplet in contact with graphene.pdf

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Molecular dynamics simulation of a Gold nanodroplet in contact with graphene.pdf

Materials Letters 178 (2016) 205–207 Contents lists available at ScienceDirect Materials Letters journal homepage: /locate/matlet Molecular dynamics simulation of a Gold nanodroplet in contact with graphene Jamal Davoodi n, Mitra Safaralizade, Mohsen Yarifard Department of Physics, University of Zanjan, P. O. Box 45195-313, Iran article info Article history: Received 1 October 2015 Accepted 2 May 2016 Available online 3 May 2016 Keywords: Thermal properties Nanoparticles Contact angle Graphene abstract The liquid Gold (Au) Nanodroplet spreading on a graphene substrate was studied by molecular dynamics (MD) simulation technique. The EAM interatomic potential and Tersoff many body potential have been used for Au-Au and C-C interactions respectively, and Lenard–Jones potential has been employed for Au-C interaction. The temperature of nanodroplet and substrate were controlled by Nose-Hoover thermostat in canonical ensemble. The cross-section snapshots of the nanodroplet were used to study contact angle and wettability of nanodroplet. Upon alteration of nanodroplet size is changed and no obvious effect on the contact angle was seen in the nanodroplet on the graphene surface. Moreover, we investigated effect of graphene temperature, the number of graphene layers and cooling rate of nanodroplet on the contact angle. Our MD results showed that the contact angle decreased with the increase of number of graphene layers and increased with increase of cooling rate and graphene temperature. It means that, the wettability of Au nanodroplet is independent of nanodroplet size and is dependent on substrate temperature and cooling rate. 2016 Elsevier B.V. All rights reserved. 1. Introduction The spreading of droplet on the solid surfaces is a very important phenomenon due to its wide range of applications, including soldering, superhydrophobic surfaces in self-cleaning, spray painting, ink-jet printing, and biological sensors [1–4]. Contact angle is de?ned geometrically as the angl