Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry
Year: 2025
Type: article
Abstract: Estimating the projected range of high-energy particles is important for ion implantation and designing shielding strategies for space devices. In this work, we propose a molecular dynamics (MD) workflow to calculate the projected range of protons and demonstrate its capabilities by calculating the projected range of protons in graphite and poly(methyl methacrylate) (PMMA). The results show excellent agreement with reference data. Besides, we investigate irradiation-induced bond breaking by simulating the proton bombardment of a perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) molecule and analyze the strain energy accumulated in the system using quantum chemical tools. The findings indicate a correlation between strain energy and the kinetic energy of the primary knock-on atom.
DOI: 10.1039/d5cp00223k
Authors: Chieh-Min Hsieh, Alexander Dellwisch, Tim Neudecker
Institution: University of Bremen
Language: English
Subfield: Computational Mechanics
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4411212693