Research Projects
Position: Postdoc fellow (2013-2016) Membrane System Design for CO2 Capture: from Molecular Modeling to Process Simulation.
MEMFO, Membrane research group at the Chemical Engineering Department of the Norwegian University of Science and Technology (NTNU). Research group led by Professor May-Britt Hägg.
Project: Theoretical analysis and modeling of Facilitated transport membrane of CO2 in Fixed-site-carrier (FSC) polyvinylamine (PVAm) composite membrane for CO2 capture.
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Molecular Modeling of Gas Separation in Polymeric Membranes
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Strategy design of understanding the Fixed-site-carrier (FSC) polyvinyl amine (PVAm) composite membrane. From molecular modeling to process simulation.
Figure 1. Hierarchical multi‐scale molecular modeling from quantum chemistry to engineering design of facilitated transport membrane
Figure 2. Snapshots (top and side views) of the first and last frame of dynamic course of water, oil-cyclohexane, O/W Emulsion and O/W Emulsion +Si-NP nanodroplets spreading on the Al-Kaolinite and Si-Kaolinite surfaces.
Position: Postdoc fellow (2010-2012) Multiscale simulations in Nanotechnology.
Molecular Simulation Engineering MOSE lab of the Chemical Engineering Department of Triste University, Italy, in the research group led by Maurizio Fermeglia.
Research group led by Professor Maurizio Fermeglia
Project: Multiscale simulation of multifunctional nanocoatings. NANOSTRATA
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This project focuses on the application of Multiscale molecular modeling simulation protocols to the design of new multifunctional materials based on nanostructured coatings.
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Coatings based on nanostructured materials are receiving progressively increasing attention for potential applications including magnetic storage media, high-surface-area catalysts, selective membranes, photonic band gap materials. Generally speaking, coatings are needed to prevent wear, erosion, and corrosion, and to provide thermal insulation of materials. Both for consumer and specialty applications, there is a particular request for coatings with improved durability and performance. In this respect, nanostructured coatings show great promise: indeed, by the extensive laboratory.
Fig. 5 (Top, left) SEM image of PP/BOE PNC agglomerates studied in this work (in the midle) FEM PP/BOE model and (Top, right) the corresponding FEM mesh.
Position: Postdoc fellow (2013) Molecular modeling of enhancing oil recovery.
Nanomechanical Lab of the Department of Structural Engineering, Norwegian University of Science and Technology, Trondheim Norway. Research group led by Professor Zhiliang Zang.
Project: Molecular modeling of enhancing oil recovery.
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The first part of the project involves the atomistic simulation of the oil and water adhesion as well as emulsion w/o with silica nanoparticles on kaolinite surface, this surface have different behavior for organic and water phases, making kaolinite a compelling case to study.
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The molecular dynamic simulations analysis has contributed to the understanding of the intermolecular mechanisms by which wettability alteration and adhesion arise.
Figure 3. Diagram of the two simulation pathways adopted in this work.
Figure 3. Diagram of the two simulation pathways adopted in this work.
Multiscale simulation of multifunctional nanocomposites MULTYHYBRID.
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Multiscale molecular modeling (M3) is applied in many fields of material science, but it is particularly crucial in the polymer science, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, M3 plays a crucial role in the design of new materials whose properties are influenced by the structure at nanoscale. In this work, we present the application of a multiscale molecular modeling procedure to characterize polymer/clay nanocomposites obtained with a full/partial dispersion of nanofillers in a polymer. This approach relies on a step-by-step message-passing technique from atomistic to mesoscale to finite element level; thus, computer simulations at all scales are completely integrated and the calculated results are compared to available experimental evidence.
Fig. 6. Multiscale molecular modeling approach for polymer/clay nanocomposites: general scheme of the protocol.
Position: PhD Chemical Engineer (2007-2010) Polymeric reaction mechanism by computational chemistry. (Graduated with honorable mention and postulate for the highest degree of academic excellence “Alfonso Caso medal”).
Polymeric research and theoretical chemistry group in the Material institute in Universidad Nacional Autónoma de México UNAM. Research group led by professor Serguei Fomine.
Project: Superelectrophlilic activation of aldehydes and ketones with multiple centers of protonation implications for polymer synthesis. A theoretical study.
The primary activity is the study of the Effect of Molecular Architecture on Electronic Properties of Conjugated Molecules of Donor Groups and Electron Attractors".
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Prediction of reliable reaction energies in solution where ionic species are involved is a challenging task for modern computational chemistry. The model selection was based on its ability to reproduce experimentally determined the pKa of different acids since exact pKa determination implies accurate calculation of the Gibbs energies of solvated ionic species. Density functional theory (DFT), in combination with continuum solvation models, has been proven to be a reliable tool to calculate the pKa of carboxylic acids with chemical precision comparable with that of CBS, G2 and G3 methods.
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In recent years aromatic polymers have been explored for applications in gas-separation membranes. With polyhydroxyalkylation Superelectrophlilic can obtain linear and hyperbranched polymers that cannot be achieved otherwise.
Scheme 1. Scheme of TSFA-mediated polycondensation of Ninhydrin with aromatic nucleophiles.
Figure 7. Orbital LUMO distribution of 10a and 10b molecules
Scheme 2. Isomerization mechanism of Ninhydrin with aromatic nucleophiles.
Romero conceives art as a scientific means to explore reality and the human being.