Direct Prediction of Calcite Surface Wettability with First-Principles Quantum Simulation

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Physics

Background:

• Predicting surface wettability is crucial for optimizing energy production and transport.
• Understanding solid-liquid interactions at the atomic level is key to controlling macroscopic properties.

Purpose of the Study:

• To develop a general quantum mechanical approach for predicting macroscopic surface wettability.
• To simulate and validate the wetting behavior of various liquid-solid systems using atomic-level density functional theory.

Main Methods:

• Utilizing first-principles quantum mechanical calculations.
• Employing atomic-level density functional simulations to model solid-liquid interactions.
• Calculating contact angles and spreading coefficients for benchmark systems.

Main Results:

• Successfully predicted wetting characteristics of calcite (10.4) with water, hexane, and mercury.
• Validated simulation results against experimental measurements.
• Demonstrated the capability to capture complex interactions between fluid molecules and surface ions, including charge density differences.

Conclusions:

• The proposed quantum mechanical approach accurately predicts intrinsic surface wettability.
• This method offers a powerful tool for analyzing complex wettability alterations and liquid/liquid/solid triphase systems.
• Provides a pathway for enhancing energy efficiency and exploring new physics in natural phenomena.