A Simulation-Based Analysis of Dolomite, Lactic Acid, and Carbon Dioxide for Potential Carbon Sequestration Application

Proponent/s Name/s (Last Name, First Name, Middle Initial)

• Athena Madison F. Hontomin, De La Salle University, ManilaFollow
• Franzine Nicole E. Samilo, De La Salle University, ManilaFollow
• Kristine M. Soriano, De La Salle University, ManilaFollow
• Blessie Liezil C. Ticar, De La Salle University, ManilaFollow

Document Types

Paper Presentation

Research Theme (for Paper Presentation and Poster Presentation submissions only)

Sustainability, Environment, and Energy (SEE)

School Name

De La Salle University

Track or Strand

Science, Technology, Engineering, and Mathematics (STEM)

Research Advisor (Last Name, First Name, Middle Initial)

Tapia, John Frederick, D.

Start Date

25-6-2026 10:30 AM

End Date

25-6-2026 12:00 PM

Zoom Link/ Room Assignment

Online - https://zoom.us/j/92594857524 Meeting ID: 925 9485 7524 | Passcode: research

Abstract/Executive Summary

Climate change caused by the increasing presence of atmospheric carbon dioxide (CO₂) emissions continues to drive the need for sustainable carbon sequestration methods. This study investigated the potential of lactic acid-leached dolomite for carbon sequestration through computational molecular modeling and simulation. Specifically, determining whether surface modification using lactic acid could improve the interaction between dolomite and CO₂. Molecular structures of dolomite, lactic acid, and CO₂ were both manually built and obtained from scientific databases and optimized using Avogadro software, while Density Functional Theory (DFT)-based single-point energy calculations were performed through ORCA using the revPBE/def2-TZVP level of theory. Sequentially, adsorption energies were calculated to evaluate the favorability of  CO₂ interaction in untreated and lactic acid-modified dolomite systems. Results showed that both systems produced positive adsorption energy values, indicating weak thermodynamic interactions under the modeled conditions. However, the lactic acid-modified dolomite system produced a lower value (+0.219946 Eh) than untreated dolomite (+0.243216 Eh), suggesting improved CO₂ interaction after modifications. These findings suggest that lactic acid influences the molecular interaction of dolomite toward CO₂ and demonstrate the potential of computational modeling as a theoretical approach for evaluating mineral-based carbon sequestration.

Keywords

computational chemistry; carbon sequestration; dolomite

Initial Consent for Publication

yes

Statement of Originality

yes