Simón López-Ramírez

Experimental–Theoretical Approach to the Adsorption Mechanisms for Anionic, Cationic, and Zwitterionic Surfactants at the Calcite–Water Interface

The adsorption of surfactants (DTAB, SDS, and CAPB) at the calcite-water interface was studied through surface zeta potential measurements and multiscale molecular dynamics. The ground-state polarization of surfactants proved to be a key factor for the observed behavior; correlation was found between adsorption and the hard or soft charge distribution of the amphiphile. SDS exhibits a steep aggregation profile, reaching saturation and showing classic ionic-surfactant behavior. In contrast, DTAB and CAPB featured diversified adsorption profiles, suggesting interplay between supramolecular aggregation and desorption from the solid surface and alleviating charge buildup at the carbonate surface when bulk concentration approaches CMC. This manifests as an adsorption profile with a fast initial step, followed by a metastable plateau and finalizing with a sharp decrease and stabilization of surface charge. Suggesting this competition of equilibria, elicited at the CaCO3 surface, this study provides atomistic insight into the adsorption mechanism for ionic surfactants on calcite, which is in accordance with experimental evidence and which is a relevant criterion for developing enhanced oil recovery processes.

Impact of Fluid Flow on Free Radical Polymerization in a Batch Reactor

In this work, the mixing process on a batch reactor is analyzed for the thermal synthesis of poly(acrylamide-co-sodium 2-acrylamide-2-methylpropane sulfonate) initiated by ammonium persulfate. The analysis is achieved by using tracer technology and computational fluid dynamics (CFD). ANSYS Fluent® software is used for numerical simulations. By studying the mixing time in the reactor, the injection point and the stirring speed are determined so that the kinetics of copolymerization is improved. The kinetics of copolymerization is studied qualitatively based on the solution of the inverse rheokinetic problem. The progress of co-polymerization was registered with a Rheometer Anton Paar MCR 301®. The copolymers synthetized were characterized by capillary viscometry, infrared spectroscopy, calorimetry, and rheology.