Characterization of the chemical evolution of CH4 ices under processing by cosmic ray analogues with the PROCODA code – I. Effective reaction rate coefficients and chemical equilibrium phase

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dc.contributor.authorGerasimenko, Svitlana
dc.contributor.authorCarvalho, Geanderson Araújo
dc.contributor.authorZanatto, Fernanda
dc.contributor.authorSantana, Fernanda Kelly de
dc.contributor.authorPilling, Sergio
dc.date.accessioned2026-01-30T14:53:40Z
dc.date.available2026-01-30T14:53:40Z
dc.date.issued22025
dc.description.abstractMethane (CH4⁠), the simplest alkane, is a fundamental component of astrophysical ices, particularly in the outer Solar system and the interstellar medium. Understanding its chemical evolution under energetic particle irradiation is essential for modelling these environments. In this work, we investigate the chemical evolution of pure methane ice subjected to high-energy ion irradiation until chemical equilibrium is reached. We employ the procoda code to simulate the time-dependent evolution of molecular abundances and to determine effective reaction rate coefficients. The simulations are constrained using experimental data from a previous study, in which pure CH4 ice at 16 K was irradiated, providing the necessary input parameters for the model. Our reaction network comprises 1857 chemical reactions involving 36 molecular species, both observed and unobserved by Fourier-transform infrared spectroscopy during the experiment. The best-fitting model satisfies multiple criteria: a low for observed species, a desorption yield consistent with experimental estimates, similar trends in abundance evolution for observed and unobserved species, and overall mass conservation. At chemical equilibrium, the most abundant species predicted by the model are H2 (38.0 per cent), CH4 (20.8 per cent), H (17.0 per cent), and CH3CH2CH3 (16.9 per cent). The total desorption yield is calculated as  molecules/ion, and the effective destruction cross-section of CH4 is cm. The reaction rate coefficients and equilibrium abundances derived from this study provide valuable inputs for astrochemical models, enhancing our understanding of CH4 processing in interstellar ices under cosmic ray irradiation.
dc.description.physical11 p.
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.uriCNPq: 314121/2023-4, 302608/2022-2 FAPESP: #2016/22018-7 and #2024/05115-5
dc.format.mimetypePDF
dc.identifier.affiliationUniversidade do Vale do Paraíba
dc.identifier.affiliationUniversidade Tecnológica Federal do Paraná
dc.identifier.bibliographicCitationGERASIMENKO, S. et al. Characterization of the chemical evolution of CH4 ices under processing by cosmic ray analogues with the PROCODA code – I. Effective reaction rate coefficients and chemical equilibrium phase. Monthly Notices of the Royal Astronomical Society, v. 544, n. 1, p. 1-11, 2025. Disponível em: 10.1093/mnras/staf1738.
dc.identifier.doi10.1093/mnras/staf1738
dc.identifier.urihttps://repositorio.univap.br/handle/123456789/1121
dc.language.isoen_US
dc.publisherRoyal Astronomical Society
dc.rights.holderMonthly Notices of the Royal Astronomical Society
dc.subject.keywordMolecular processes
dc.subject.keywordSimulations
dc.subject.keywordAstrometry
dc.titleCharacterization of the chemical evolution of CH4 ices under processing by cosmic ray analogues with the PROCODA code – I. Effective reaction rate coefficients and chemical equilibrium phase
dc.typeArtigos de Periódicos

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