PATHMC: Particle-based Approach To simulate cHemical dynamics using Monte Carlo
Published: 24 September 2026| Version 1 | DOI: 10.17632/2h5pc5twwh.1
Contributors:
Robin Erdmann, , Description
We present PATHMC (Particle-based Approach To simulate cHemical dynamics using Monte Carlo), an open-source, cross-platform C++ software package for simulating the spatiotemporal track-structure evolution following radiolysis. PATHMC is designed to solve coupled chemical dynamics while accounting for explicit Coulomb interactions and dielectric saturation effects. Electrostatic forces enter the stochastic equations of motion, while a Coulomb-corrected missed-reaction probability accounts for reactive encounters at each step. Diffusion-, partially diffusion-, and spin-controlled reactions are treated within the local force field.
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Categories
Computational Physics, Radiolysis, Brownian Dynamics, Diffusion Controlled Reaction