Fragmentation in Coulomb Explosion of Hydrocarbons
Loading...
Date
2024-12-02
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Vanderbilt University. Dept. of Physics and Astronomy
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.
Description
This paper investigates the fragmentation dynamics of methane, ethane, propane, and butane under laser-driven Coulomb explosion using time-dependent density functional theory (TDDFT) simulations. It identifies the resulting fragment types, charge states, and optimal laser intensities, providing insights into how molecular structure influences fragmentation patterns.
Keywords
Citation
@article{PhysRevA.111.013109, title = {Fragmentation in Coulomb explosion of hydrocarbon molecules}, author = {Taylor, Samuel S. and Varga, K\'alm\'an and Mogyor\'osi, K\'aroly and Chik\'an, Viktor and Covington, Cody}, journal = {Phys. Rev. A}, volume = {111}, issue = {1}, pages = {013109}, numpages = {12}, year = {2025}, month = {Jan}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.111.013109}, url = {https://link.aps.org/doi/10.1103/PhysRevA.111.013109} }