Co-transport of Pollutants by Micro and Nanoplastics
Microplastics and nanoplastics strongly interact with dissolved organic and inorganic pollutants in water by adsorption, acting as vectors to migrate them in water ecosystems and introduce into aquatic organisms (the so-called co-transport mechanism). We implement a computational chemistry strategy to establish a comprehensive scale of the interaction mechanisms and the relative and quantitative interaction stabilities that establish micro- and nanoplastics with water pollutants. In this way, strategies can be established to avoid the increasing industrial implementation of harmful plastics, encourage the design of efficient water treatment methods for micro(nano)plastics, and to promote the use of environmentally friendly materials.
Adsorption of Pollutants
We are studying the adsorption properties of low-dimensional materials for the removal of inorganic and organic pollutants. We perform quantum mechanical calculations to shed light on the adsorption strength that pollutants reach on nanomaterials such as graphene, phosphorene, and metallic clusters. In the case of water-soluble pollutants, solvent effects are also studied employing explicit and implicit methodologies; then, solvent effects on the adsorption stability are determined for potential water treatment applications. We have applied this computational strategy to propose new adsorbent materials for a broad range of pollutants, including arsenicals, dioxane, carbon oxides, formaldehyde, nitrogen oxides, among several emerging pollutants.
Intermolecular Interactions in Materials
In materials science, several phenomena are depending on the magnitude of intermolecular interactions. In this research area, we use computational chemistry to characterize intermolecular interactions in nanomaterials. The latter allows us to explain the performance in applications such as electrochemistry, catalysis, hydrometallurgy, and sensing. We conducted binding and energy decomposition analyses to quantitatively establish the chemical and physical effects that determine the magnitude of the adsorption stability and provide a meaningful interpretation in the origin of the adsorption strength.
Electronic and Photophysical Properties of Organometallic Compounds
We collaborate with experimental groups to get insights into the properties of organometallic complexes that determine their activity in non-linear optics and electroluminescent applications. A challenge in inorganic chemistry, it is the synthesis of metal complexes with high optical activity. Computational chemistry provides useful and powerful tools to propose new compounds, allowing to understand its electronic and photophysical properties before the synthesis in the laboratory, or also to explain those phenomena that occur at the microscopic level after synthesis. Thanks to Dr. Paulina Dreyse, Dr. Ivan Gonzalez, and Dr. Luis Sanhueza for allowing us to collaborate with them on these topics.
- 2021-2024: ANID, FONDECYT Regular 2020, N°1210355. “A comprehensive scale of interaction mechanisms and stabilities between nanoplastics and water pollutants: Explaining the co-transport properties of nanoplastics using computational chemistry”. Principal Investigator.
- 2020-2022: ANID, PCI. Chilean – French international research network PCI, ANID. “Chilean – French international research network to address scientific exchanges through the synthesis, experimental - theoretical analysis and applications of metallocorroles.” Co-Researcher. Principal Investigator: Dr. Luis Sanhueza.
- 2020-2023: CONICYT, FONDECYT, Postdoctorate 2020, N°3200270. “Theoretical characterization of a metal-organic structure (MOF) in host-host complexes as materials with optical properties and their potential application in energy conversion systems”. Sponsoring researcher. Principal Investigator: Dr. Kerry Wrighton-Araneda.
- 2020-2024: CONICYT, FONDECYT Regular 2020, N°1201173. “Specific Zn(II) additives for improved Light Emitting Electrochemical Cells based on Ir(III) complexes containing N-heterocyclic carbenes, with emissions at full color and white”. Co-Researcher. Principal Investigator: Dr. Paulina Dreyse.
- 2019-2020: UTEM: Internal Competition for R & D & I or Creation 2018; Line 3: Strengthening Projects for Scientific and Technological Equipment. L318-04 "GPU Accelerated Computing Cluster". Principal Investigator.
- 2018-2020: CONICYT, FONDEQUIP EQM180180. "Supermicro Cluster for Scientific Computing". Principal Investigator.
- 2017-2020: CONICYT, FONDECYT Initiation in Reseach 2017, N°11170289. "Theoretical characterization of the interaction of arsenic onto low-dimensional materials: Implications in adsorption of pollutants". Principal Investigator.
- 2018-2019: CONICYT, PCI International Cooperation Program, Support for the Formation of International Networks for Early-Stage Researchers, REDI170303. "International Network for the study of graphene-fullerene hybrid systems" Principal National Investigator.
- 2013–2016. CONICYT, FONDECYT, Postdoctorate 2013 N°3140314. “Adsorption of pollutants on graphene: A theoretical study of the modes and mechanisms of interaction, and optimization of the adsorption process”. Principal Investigator.
- 2013-2016: Millennium Science Initiative N°120082. “Chemical Processes and Catalysis”. Research Assistant.
The computational resources for our research is partially provided by:
- CONICYT/FONDEQUIP Project EQM180180.
- Fund of Scientific and Technological Equipment L318-04, Universidad Tecnológica Metropolitana.
- Supercomputing infrastructure of the National Laboratory for High Performance Computing, Chile (NLHPC, ECM-02).