Adsorption of carboxylate on calcium carbonate (101¯4) surface: Molecular simulation approach

- Adsorption of carboxylates on the hydrophilic calcite surface was simulated.
- A new force field was developed to investigate the thermodynamics of the adsorption.
- Probable molecular packing of the adsorbed monolayer on the calcite was estimated.
- The stability of the adsorbed carboxylates was assessed via steered MD simulation.
- Desorption of carboxylate from calcite requires 148 kcal/mol in oil phase.