Efficient computational modeling of electronic stopping power of organic polymers for proton therapy optimization

MATIAS, F.; SILVA, T.F.; KOVAL, N.E.; PEREIRA, J.J.N.; ANTUNES, P.C.G.; SIQUEIRA, P.T.D.; TABACNIKS, M.H.; YORIYAZ, H.; SHORTO, J.M.B.; GRANDE, P.L.

Efficient computational modeling of electronic stopping power of organic polymers for proton therapy optimization

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Date

2024

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FLAVIO MATIAS DA SILVA

JULIO JOSE NOGUEIRA PEREIRA

PAULA CRISTINA GUIMARÃES ANTUNES

PAULO DE TARSO DALLEDONE SIQUEIRA

HELIO YORIYAZ

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Abstract

This comprehensive study delves into the intricate interplay between protons and organic polymers, offering insights into proton therapy in cancer treatment. Focusing on the influence of the spatial electron density distribution on stopping power estimates, we employed real-time time-dependent density functional theory coupled with the Penn method. Surprisingly, the assumption of electron density homogeneity in polymers is fundamentally flawed, resulting in an overestimation of stopping power values at energies below 2 MeV. Moreover, the Bragg rule application in specific compounds exhibited significant deviations from experimental data around the stopping maximum, challenging established norms.

Citation

MATIAS, F.; SILVA, T.F.; KOVAL, N.E.; PEREIRA, J.J.N.; ANTUNES, P.C.G.; SIQUEIRA, P.T.D.; TABACNIKS, M.H.; YORIYAZ, H.; SHORTO, J.M.B.; GRANDE, P.L. Efficient computational modeling of electronic stopping power of organic polymers for proton therapy optimization. Scientific Reports, v. 14, n. 1, p. 1-10, 2024. DOI: 10.1038/s41598-024-60651-0. Disponível em: https://repositorio.ipen.br/handle/123456789/48131. Acesso em: 16 Mar 2025.

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