Recent Rice University doctoral graduate Thiago J. Pinheiro is currently applying advanced computing to the search for sustainable energy solutions. Now a postdoctoral research associate at Oak Ridge National Laboratory, Pinheiro contributed to a collaborative project involving IBM and the Cleveland Clinic. This team performed the first known quantum computing calculations on molecular structures within molten salts, specifically targeting FLiBe.
FLiBe, a mixture of lithium fluoride and beryllium fluoride, functions as a critical liquid blanket in proposed fusion reactor designs. This blanket is necessary to produce and recover tritium, an essential fuel isotope. By using a quantum-centric supercomputing approach, the research team successfully divided complex molecular calculations between classical supercomputers and quantum hardware. This method aims to determine how quantum tools can improve the accuracy of electronic structure predictions in materials science.
Pinheiro provided the foundational atomic configurations for the study, drawing on the molecular dynamics expertise he gained during his doctoral training at Rice. By generating physically accurate atomic environments, he bridged the gap between traditional chemical engineering and emerging quantum computational techniques. His work highlights the necessity of combining high-performance computing with quantum hardware to analyze material behavior at the atomic scale.
This research represents a shift in how scientists approach materials challenges. By moving between disciplines, including thermodynamics, quantum mechanics, and machine learning, researchers can tackle problems that were previously inaccessible. Pinheiro credits his academic background at Rice for providing the rigor needed to navigate these cross-disciplinary scientific environments. His contribution to this study marks a step toward realizing the potential of fusion energy through improved material understanding.