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Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices
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Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid-Fluid Potentials for Adsorption on
Kaihang Shi1, Erik E Santiso1, Keith E Gubbins1
1Department of Chemical & Biomolecular Engineering , North Carolina State University , Raleigh , North Carolina 27606 , United States.
Langmuir : the ACS Journal of Surfaces and Colloids
|April 9, 2019
Summary
A new two-dimensional (2D) coarse-grained surface model accurately simulates adsorption on heterogeneous surfaces. This advanced model, incorporating area-weighted free-energy averaging (AW-FEA), improves upon traditional 1D models for complex surface interactions.
Area of Science:
- Computational Chemistry and Materials Science
- Surface Science and Adsorption Phenomena
- Nanotechnology and Molecular Modeling
Background:
- Coarse-grained surface models simplify theoretical adsorption studies and accelerate molecular simulations.
- Traditional models often struggle with highly heterogeneous surfaces containing various defects.
- Accurate modeling of substrate-adsorbate interactions is crucial for understanding adsorption processes.
Purpose of the Study:
- To develop a novel two-dimensional (2D) coarse-grained surface model for adsorption on geometrically heterogeneous surfaces.
- To introduce an area-weighted free-energy-averaged (AW-FEA) potential for improved energetic representation.
- To validate the 2D model's performance against atomistic simulations for argon adsorption on graphitic substrates.
Main Methods:
- A bottom-up strategy was employed, deriving the 2D coarse-grained model from an atomistic representation.
- The model incorporates a 2D hard wall potential and a 1D AW-FEA potential for surface structure and interaction energy.
- Grand canonical Monte Carlo simulations were performed for argon adsorption at 87.3 K on various graphitic surfaces.
Main Results:
- The 2D surface model significantly enhances the accuracy of adsorption isotherms and density profiles compared to 1D models.
- Incorporating an additional dimension is essential for accurately modeling adsorption on geometrically complex surfaces.
- The AW-FEA potential effectively captures the energetic contributions of substrate-adsorbate interactions on defective surfaces.
Conclusions:
- The developed 2D coarse-grained surface model provides a more accurate and efficient approach for simulating adsorption.
- This model is particularly advantageous for studying adsorption phenomena on highly heterogeneous and defective surfaces.
- The methodology offers a pathway for constructing effective potentials for energetically heterogeneous surfaces.
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