<p>Superhydrophobic surfaces, characterized by nanoscopic coatings that repel water, exhibit properties such as self-cleaning. The synthesis of superhydrophobic surfaces with high water repellency, cost-effectiveness, resistance to acidic and alkaline environments, fluorine-free functionality, catalyst-free preparation, and ease of application remains a significant challenge. In this study, a computational analysis was conducted on superhydrophobic nano-silica surfaces modified with various alcohols under different pH conditions. A custom computational model was developed to simulate the surface energy characteristics of these modified systems, incorporating interactions such as van der Waals energies, electrostatic contributions, and the Gibbs free energy of adsorption. This model enabled the investigation of how modifications with 1-octanol, 1-butanol, and cetyl alcohol affect the wettability of silica-based nanostructures. The simulation results showed a consistent linear relationship between contact angle and pH, providing insight into the underlying chemical and physical mechanisms of pH-responsive superhydrophobicity. Additionally, surface energy calculations revealed that alcohol modification significantly enhances superhydrophobic performance by optimizing the balance between hydrophobic and electrostatic energies at the interface. These findings offer a deeper understanding of the surface behavior of modified silica nanoparticles and highlight the potential of computational modeling to guide the design of efficient, environmentally sustainable superhydrophobic materials.</p> Graphical abstract <p></p>