Fragmentation in Coulomb explosion of hydrocarbon molecules

TL;DR

This study uses TDDFT simulations to analyze how different hydrocarbons fragment under laser-driven Coulomb explosion, revealing patterns, optimal conditions, and insights into the mechanisms involved.

Contribution

It provides detailed computational analysis of hydrocarbon fragmentation patterns and laser parameters influencing Coulomb explosion, advancing understanding of molecular breakup processes.

Findings

Distinct fragmentation patterns for each hydrocarbon

Identification of laser intensities for optimal fragmentation

Correlation between molecular structure and fragmentation behavior

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. Detailed analysis reveals the types of fragments formed, their respective charge states, and the optimal laser intensities required for achieving various fragmentations. Our results indicate distinct fragmentation patterns for each hydrocarbon, correlating with the molecular structure and ionization potential. Additionally, we identify the laser parameters that maximize fragmentation efficiency, providing valuable insights for experimental setups. This research advances our understanding of Coulomb explosion mechanisms and offers a foundation for further studies in controlled molecular fragmentation.