Our research group has focused 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.