Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor

Gu, Bing-Lin; Muñoz‐Santiburcio, Daniel; Pieve, Fabiana Da; Cleri, Fabrizio; Artacho, Emilio; Kohanof, Jorge

doi:10.1016/j.radphyschem.2022.109961

Cited by 4 publications

(2 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Most of the studies are focused on solidstate materials [12][13][14][15][16][17], although, some ab initio simulations for protons in liquid water became available in recent years. Real-time (RT-) TDDFT calculations of the proton stopping in water, ice, and water vapor provide accurate results and show a quantitative agreement with available experiments [18][19][20].…”

Section: Introductionsupporting

confidence: 53%

Nonlinear electronic stopping of negatively-charged particles in liquid water

Koval¹,

Pieve²,

Gu³

et al. 2023

Preprint

View full text Add to dashboard Cite

We present real-time time-dependent density-functional-theory calculations of the electronic stopping power for negative and positive projectiles (electrons, protons, antiprotons and muons) moving through liquid water. After correction for finite mass effects, the nonlinear stopping power obtained in this work is significantly different from the previously known results from semi-empirical calculations based on the dielectric response formalism. Linear-nonlinear discrepancies are found both in the maximum value of the stopping power and the Bragg peak's position. Our results indicate the importance of the nonlinear description of electronic processes, particularly for electron projectiles, which are modeled here as classical point charges. Our findings also confirm the expectation that the quantum nature of the electron projectile should substantially influence the stopping power around the Bragg peak and below.

show abstract

Section: Introductionsupporting

confidence: 53%

Nonlinear electronic stopping of negatively-charged particles in liquid water

Koval¹,

Pieve²,

Gu³

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Collision-induced fragmentation of water by energetic projectiles has attracted extensive attention in biophysical and radiobiology research in the past decades. [1][2][3][4][5][6][7] This is mainly due to the fact that water molecules are the basic components of biological tissues and it has been found that irradiated water molecules usually produce a large number of secondary lowenergy electrons, ions and radicals, which cause direct and indirect biological damage to DNA molecules through a series of chain reactions. [8][9][10][11] As the hadron therapy has been applied mostly with proton beams, a variety of works dedicated to proton-water collisions experimentally [3,[12][13][14][15][16][17][18][19] and theoretically.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of fragmentation dynamics of water dimer by proton impact

Wang

Zhang

et al. 2023

Chinese Phys. B

View full text Add to dashboard Cite

To investigate the collision processes of proton with the water dimer (H2O)2 at 50 eV, the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied. Six specific collision orientations with various impact parameters are considered. The reaction channels, the mass distribution and the fragmentation mass spectrum are explored. Among all launched samples, the probability of the channel of NCT and CT is about 80%, hinting that the probability of fragmentation is about 20%. The reaction channel of PE2 is taken as an example to exhibit the detailed microscopic dynamics of the collision process by inspecting the positions, the respective distance, the number of loss of electrons and the evolution of the electron density. The study of the mass distribution and the fragmentation mass spectrum shows that among all possible fragments, the fragment with mass 36 has the highest relative abundance of 65%. The relative abundances of fragments with mass 1, 35 and 34 are 20%, 13% and 1.5%, respectively. For the total electron capture cross section, good agreement has been achieved between the present calculations and the available measurements and calculations over the energy range of 50 eV to 12 keV.

show abstract

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

Matias,

Silva,

Koval

et al. 2024

Sci Rep

View full text Add to dashboard Cite

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.

show abstract

Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor

Cited by 4 publications

References 66 publications

Nonlinear electronic stopping of negatively-charged particles in liquid water

Nonlinear electronic stopping of negatively-charged particles in liquid water

A theoretical study of fragmentation dynamics of water dimer by proton impact

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

Contact Info

Product

Resources

About