Fragmentation in Coulomb Explosion of Hydrocarbons

Abstract

Fragmentation dynamics in the Coulomb explosion of hydrocarbons—specifically methane, ethane, propane, and butane—are investigated using time-dependent density functional theory (TDDFT) simulations. The goal of this work is to elucidate the distribution of fragments generated under laser-driven Coulomb explosion conditions. A detailed analysis reveals the types of fragments formed, their respective charge states, and the optimal laser intensities required to achieve various fragmentation pathways. The results indicate distinct fragmentation patterns for each hydrocarbon, which correlate with differences in molecular structure and ionization potential. Additionally, the laser parameters that maximize fragmentation efficiency are identified, offering valuable insights for guiding experimental setups. This research advances our understanding of Coulomb explosion mechanisms and provides a foundation for further studies on controlled molecular fragmentation.