1 research outputs found
Direct Prediction of Calcite Surface Wettability with First-Principles Quantum Simulation
Prediction of intrinsic surface wettability
from first-principles
offers great opportunities in probing new physics of natural phenomena
and enhancing energy production or transport efficiency. We propose
a general quantum mechanical approach to predict the macroscopic wettability
of any solid crystal surfaces for different liquids directly through
atomic-level density functional simulation. As a benchmark, the wetting
characteristics of calcite crystal (10.4) under different types of
fluids (water, hexane, and mercury), including either contact angle
or spreading coefficient, are predicted and further validated with
experimental measurements. A unique feature of our approach lies in
its capability of capturing the interactions among various polar fluid
molecules and solid surface ions, particularly their charge density
difference distributions. Moreover, this approach provides insightful
and quantitative predictions of complicated surface wettability alteration
problems and wetting behaviors of liquid/liquid/solid triphase systems