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Updated: Mar 29, 2026

Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices

Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices

Published on: March 27, 2019

The Dissociated Amorphous Silica Surface: Model Development and Evaluation.

Ali A Hassanali¹, Hui Zhang¹, Chris Knight¹

¹Biophysics Program, and Department of Chemistry, Ohio State University, Columbus, Ohio 43210, United States.

Journal of Chemical Theory and Computation

|December 1, 2015

Summary

This summary is machine-generated.

Amorphous silica surfaces develop a negative charge at pH 7. This study models the electrical double layer, improving simulations of biomolecule transport and electrokinetic phenomena in devices.

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Area of Science:

Surface Chemistry
Computational Materials Science
Physical Chemistry

Background:

Amorphous silica surfaces are negatively charged at neutral pH due to silanol group deprotonation.
Understanding the electrical double layer is crucial for simulating biomolecule transport and electrokinetic phenomena in devices.
Accurate atomistic models of the silica-water interface are needed.

Purpose of the Study:

To extend an existing silica surface model to include dissociated silanol groups (Si-O(-)).
To investigate the interactions of dissociated silanol groups with water and salt ions (Na+, Cl-).
To validate the empirical model against ab initio molecular dynamics (AIMD) simulations.

Main Methods:

Development of an extended empirical model for amorphous silica surfaces.
Ab initio molecular dynamics (AIMD) simulations of a hydrated silica slab.
Analysis of radial distribution functions and surface properties.

Main Results:

The extended empirical model qualitatively agrees with AIMD simulations regarding radial distribution functions.
AIMD simulations confirm the hydrophobic and hydrophilic regions of the amorphous silica surface.
AIMD simulations revealed initial hydroxylation mechanisms on the silica surface.

Conclusions:

The developed empirical model provides a reliable representation of the dissociated silica surface.
The study enhances the understanding of the electrical double layer at the amorphous silica-water interface.
This work contributes to more accurate simulations of interfacial phenomena involving silica.