Evolution in Graphitic Surface Wettability with First-Principles Quantum Simulations: The Counterintuitive Role of Water Jin-You Lu 1 , Chia-Yun Lai 1 , Ibraheem Almansoori 1 , Matteo Chiesa 1 * 1 Department of Mechanical and Materials Engineering, Masdar Institute, Khalifa University of Science and Technology, P.O. Box 54224, Abu Dhabi, UAE * Address correspondence to: matteo.chiesa@ku.ac.ae Supporting Information Contents S.I Water/Graphite configurations S.II Total energy of individual ice-like water layers on graphite surface S. III Contact angle of water on graphite surface predicted by using van der Waals functional vdW- DF2 S.IV DFT AFM simulations on probing graphite and water/graphite surfaces S. V Discussions on the Young-Dupre equation in terms of DFT-AFM predicted force of adhesion and adhesion energy S1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2018