Positronium atoms in liquids

Vol 2, 2023 - 165373
Oral
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Abstract

Our model is motivated by the applications of the positronium atom in condensed matter and medicine, in which a molecular-level description of this atom should shed light on this atom's properties poorly understood in the liquid phase. We considered the sequential Quantum Mechanics/Molecular Mechanics approach, composed of classical simulations followed by quantum calculations to model positronium atoms in liquid phase. Our QM/MM protocol predict the lifetime of positronium solvated in liquids, and can be applied to other complex systems in liquid phase.

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Institutions
  • 1 Universidade de São Paulo / Instituto de Física
  • 2 University of Luxembourg / Department of Physics and Materials Science
  • 3 Universidad Nacional de Colombia / Departament of Chemistry
Track
  • Líquids and Solvent Effects
Keywords
sequential-QM/MM; Monte Carlo Simulation; molecular dynamic simulation; positronium