abstract
Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis.
keywords
LAYERED DOUBLE HYDROXIDES; METAL-ORGANIC FRAMEWORKS; CROSS-LINKED EPOXY; HYDROTALCITE-LIKE COMPOUNDS; MONTE-CARLO-SIMULATION; STRUCTURE-PROPERTY RELATIONSHIPS; MOLECULAR-DYNAMICS SIMULATIONS; COARSE-GRAINED MODEL; MESOPOROUS SILICA; FORCE-FIELD
subject category
Science & Technology - Other Topics
authors
Bordonhos, M; Galvao, TLP; Gomes, JRB; Gouveia, JD; Jorge, M; Lourenço, MAO; Pereira, JM; Pérez-Sánchez, G; Pinto, ML; Silva, CM; Tedim, J; Zêzere, B
our authors
Carlos Manuel Silva
Associate Professor
Germán Pérez-Sánchez
Junior Researcher
João Tedim
Associate Professor
José Daniel Lago da Silva Neves Gouveia
Assistant Researcher
José R. B. Gomes
Principal Researcher
Mirtha A. O. Lourenço
Researcher
Moisés Luzia Pinto
Research Assistant
Tiago Luís Pereira Galvão
Assistant ProfessorGroups
G1 - Porous Materials and Nanosystems
G3 - Electrochemical Materials, Interfaces and Coatings
G4 - Renewable Materials and Circular Economy
G6 - Virtual Materials and Artificial Intelligence
Projects
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Unveiling the self-healing mechanisms associated with smart nanocontainers (SELMA)
Modeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)
Dados Inteligentes para Desenhar Inibidores de Corrosão (DataCor)
acknowledgements
This work was developed within the scope of the projects CICECO - Aveiro Institute of Materials (UIDB/50011/2020, UIDP/50011/2020 and LA/P/0006/2020) and CERENA (UIDB/04028/2020 and UIDP/04028/2020), financed by national funds through the FCT/MEC (PIDDAC). It was also financed in the frame of projects SELMA (PTDC/QEQ-QFI/4719/2014), SILVIA (PTDC/QUI-QFI/31002/2017 and CENTRO-01-0145-FEDER-31002), DataCor (POCI-01-0145-FEDER-030256 and PTDC/QUI-QFI/30256/2017, ) and the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement ID 101007430 (COAT4LIFE). The authors are also thankful to FCT I.P. for the computational resources granted in the framework of the Call for Advanced Computing Projects. G.P.-S. acknowledges the funding from FCT, I.P. (Decree-Laws 57/2016 and 2017). M.B. and B.Z. thank FCT for the Ph.D. grants SFRH/BD/147239/2019 and SFRH/BD/137751/2018, respectively. The authors acknowledge support from COST Action 18234 "Computational materials sciences for efficient water splitting with nanocrystals from abundant elements."