121st General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Event Hall
Time 4월 20일 (금요일) 11:00~12:30
Code PHYS.P-132
Subject Quantitative Prediction of Surface Wettability of Multilayered Graphene at the Atomistic Level
Authors Suji Gim, Hyungjun Kim*
EEWS, Korea Advanced Institute of Science and Technology, Korea
Abstract Multiscale simulation method (i.e. DFT-CES) was used to predict the surface wettability of multilayered graphene quantitatively. The graphene-single water interaction was investigated using the most reliable van der Waal’s corrected first-principles DFT method (vdW-DF2C09x) and the optimized pairwise interactions are expandable to describe the liquid water-surface interacting system. We obtained a contact angle of ~80o for the graphite surface. The calculated wetting parameter is comparable to the most convincing experimental value as well as providing a theoretical bound for the defect-free graphite surface among widely scattered experimental data from ~30o to 86o. Interfacial interactions from not only van der Waals, electrostatic potential but also perturbed or reorganized states were reproduced by potential feedback cycles in DFT-CES. We found the modified water-water interaction nearby the adjacent graphene also contributes to the surface wettability to some extent. The velocity autocorrelation function, power spectrum, water density profiles and thermodynamic energies were analyzed to understand the graphene-water interfacial interaction.
E-mail sjgim@kaist.ac.kr