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Multiscale Structures Aggregated by Imprinted Nanofibers for Functional Surfaces

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Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level.

Suji Gim¹, Hyung-Kyu Lim², Hyungjun Kim¹

¹Department of Chemistry and Graduate School of EEWS , Korea Advanced Institute of Science and Technology (KAIST) , Yuseong-gu, Daejeon 34141 , Korea.

The Journal of Physical Chemistry Letters

|March 21, 2018

Summary

We developed a simulation method to accurately predict solid-liquid interfacial tension using density functional theory in classical explicit solvents (DFT-CES). This approach quantifies surface wettability and reveals key interactions influencing hydrophobic and hydrophilic properties.

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Area of Science:

Computational Materials Science
Physical Chemistry
Surface Science

Background:

Solid-liquid interfaces are crucial in many applications, with interfacial tension (measured by contact angle) being a key variable.
Accurate experimental measurement and theoretical prediction of contact angles are challenging due to practical limitations.

Purpose of the Study:

To develop a first-principles-based simulation approach for quantitatively predicting contact angles.
To simulate and understand the surface wettability of graphene and graphite.

Main Methods:

Utilized a multiscale simulation method: density functional theory in classical explicit solvents (DFT-CES).
Simulated the contact angle of ideally clean surfaces.

Main Results:

Achieved reliable contact angle values for graphene and graphite, comparable to experimental data.
Identified solid-liquid van der Waals interaction strength as the dominant factor in surface wettability.
Discovered a secondary contribution from altered water-water interactions and interfacial water layer dynamics.

Conclusions:

The DFT-CES method provides accurate predictions of wetting phenomena at an atomistic level.
This approach can aid in designing surfaces with controlled hydrophobic or hydrophilic characteristics.