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RESUMO
Our research group has worked on the development and application of computational chemistry techniques for many purposes such as: ionic liquids, polymers, graphene-based materials, deep eutetic solvents, materials applied in clean technology, gas capture and separation, lubricants, drilling fluids, biological systems and others. We are located at Niteroi-RJ, Campus Valonguinho, Universidade Federal Fluminense, at the Department of Physical Chemistry, Institute of Chemistry. We have a branch located at Alfenas-MG, Universidade Federal de Alfenas (Prof. Nelson Silveira), and at the Miami University (Prof. Andrew Paluch), USA.
We have interest on the development and applications on Computational Chemistry Techniques such as: First Principles and DFT methods, Molecular Dynamics, Quantum Theory of Atoms in Molecules, Non-Equilibrium MD and Computational Fluid Dynamics. Computer simulation can be applied to investigate structural, dynamics, thermodynamics, electronic properties of ATOMS, MOLECULES, LIQUIDS and SOLIDS.
Currently, we are focused to study problems related to clean technology and energy conversion, such as gas capture and separation, lubricants for drilling fluids, ionic liquids polymer electrolytes for lithium batteries, fluid-phase equilibria, and solubility based processes. We also have interest to understand the thermodynamics of ionic liquids and their mixtures and applications of spectroscopy techniques to characterize materials and nanodevices, force field developements and machine learning applications. |
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PUBLICAÇÕES
More details can be seen in: http://www.molmodcs.uff.br/
Here are the most relevant publications, for the whole list please access to Google Citations: https://scholar.google.com/citations?hl=en&user=3Tlg79QAAAAJ&view_op=list_works&sortby=pubdate
The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO2 and Ni/Mg (Al) O in CO2 methanation
OEE Espino, PC Zonetti, RR Celin, LT Costa, OC Alves, JC Spadotto, Lucia Appel, RR de Avillez
Catalysis Science & Technology 12 (4), 1324-1338 (2022)
Thermodynamic and structural description of relative solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations
HC Da Silva, AS Paluch, LT Costa, WB De Almeida
Journal of Molecular Liquids 341, 117214 (2021)
Molecular insights into the production of few-layer graphene in N-Cyclohexylpyrrolidone+ water mixtures
JP Nascimento, T Serodre, JCC Santos, LR Paulinelli, AP Santos, S Aparicio, LT Costa, Clascidia
Carbon 171, 723-738 (2021)
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study
TC Lourenço, M Ebadi, D Brandell, JLF Da Silva, LT Costa
The Journal of Physical Chemistry B 124 (43), 9648-9657 (2020)
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
OV de Oliveira, GB Rocha, AS Paluch, LT Costa
Journal of Biomolecular Structure and Dynamics, 1-10 (2020)
Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid–Lithium Salt Electrolytes
Q Huang, TC Lourenc?o, LT Costa, Y Zhang, EJ Maginn, B Gurkan
The Journal of Physical Chemistry B 123 (2), 516-527 (2018)
A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes
TC Lourenço, Y Zhang, LT Costa, EJ Maginn
The Journal of chemical physics 148 (19), 193834 (2018)
Force field benchmark of organic liquids: density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and …
C Caleman, PJ van Maaren, M Hong, JS Hub, LT Costa, D van der Spoel
Journal of chemical theory and computation 8 (1), 61-74 (2012)
Molecular dynamics simulation of polymer electrolytes based on poly (ethylene oxide) and ionic liquids. I. Structural properties
LT Costa, MCC Ribeiro
The Journal of chemical physics 124 (18), 184902 (2006)
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