LCCMat - Computational Materials Science Laboratory

NANOMATERIALS · BIOMATERIALS · MULTISCALE MODELING

Computational Materials

Laboratory

The Computational Materials Laboratory (LCCMat, from the Portuguese Laboratório de Computação em Ciência de Materiais) at the Institute of Physics, University of Brasília, advances materials and molecular sciences through high-performance computing, atomistic simulations, electronic-structure methods, artificial intelligence, data science, and bioinformatics. Our research spans advanced and low-dimensional materials, biomaterials, molecular and biological systems, energy conversion and storage, electronics, sensing, catalysis, and computational approaches for the oil and gas sector, including porous media, hydrocarbons, interfaces, and subsurface-related materials. By combining physics-based modeling with data-driven methods, we develop predictive tools and digital workflows to understand complex systems and accelerate the discovery and optimization of materials and technologies in close collaboration with national and international partners.

Publications

CPU CORES

MEMBERS

PROJECT FUNDING

0 M

// Research

Active research lines

All research →

Energy conversion & storage

Computational design of photovoltaic materials, batteries, and supercapacitors using first-principles calculations, molecular dynamics, and multiscale modeling to understand charge transport, interfaces, ionic migration, and device performance.

Artificial intelligence

CCUS

Atomistic and multiscale modeling of CO₂ capture, separation, conversion, and geological storage, with emphasis on porous materials, fluid–solid interfaces, adsorption, transport, and molecular processes relevant to carbon management technologies.

// Facilities

75 nodes

20 GPUs

2528

CPU cores · shared HPC clusters

High-performance computing infrastructure shared between two facilities, Sapalter and Poseidon, both belonging to the Institute of Physics at University of Brasília.