Operando FTIR-ATR with molecular dynamic simulations to understand the diffusion mechanism of waste tire-derived pyrolytic oil for asphalt self-healing

Quezada, Gonzalo R.; Solar, Camilo; Saavedra, Jorge H.; Petit, Karla; Martin-Martinez, Francisco J.; Arteaga-Perez, Luis E.; Norambuena-Contreras, Jose


Recent research proves that pyrolytic oils from waste tires are effective in restoring the chemical and rheological properties of aged asphalt binders. Nonetheless, the role of oil-binder molecular interactions and binders aging degree on the diffusional behavior of the pyro-oils is still unclear. In this study, authors propose integrating operando Fourier Transformed Infrared Spectroscopy (FTIR) measurements with molecular dynamics (MD) simulations as a novel approach to unravel the diffusion mechanisms of pyro-oils in asphalt binders with self-healing purposes. The produced pyro-oils contains aliphatic and single-ring alkyl aromatic compounds as the most abundant species (ca. 80%). The operando FTIR measurements were correlated by a Fickian model, resulting in diffusion coefficients (D-0) between 10(-12) and 10(-11) m(2-)s(-1). Moreover, MD simulations, with a molecular model of aged asphalt containing benzylic rings, sulfoxides, and hydroxyl functional groups, demonstrated that interactions of functional groups in the pyro-oil with the binder, hinder the diffusion behavior of the pyro-oil. The D0 estimated from the MD simulations agreed with those calculated from experimental data and previous reports for petro- and bio-derived rejuvenators. The predictive performance of the MD simulations developed in this study confirms to design of more resilient self-healing asphalt binders using a bottom-up strategy.

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Título según WOS: ID WOS:001082037900001 Not found in local WOS DB
Título de la Revista: FUEL
Volumen: 357
Fecha de publicación: 2024


Notas: ISI