title: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants.
abstract: Asphalt binders in service conditions are subject to oxidative aging that involves the reactions between oxygen molecules and the component species of bulk asphalt. As a result, significant alterations can occur to the desired physical and/or mechanical properties of asphalt. A common practice to alleviate asphalt aging has been to employ different chemical additives or modifiers as antioxidants. The current state of knowledge in asphalt oxidation and antioxidant evaluation is centered on determining the degradation of asphalt physical properties, mainly the viscosity and ductility. Such practices, although meeting direct engineering needs, do not contribute to the fundamental understanding of the aging and anti-oxidation mechanisms, and thereby developing anti-aging strategies. From this standpoint, this study was initiated to study the chemical and physical bases of asphalt oxidation, as well as the anti-oxidation mechanisms of bio-based antioxidants using the coniferyl-alcohol lignin as an example. A quantum chemistry (QC) based chemophysical environment is developed, in which the various chemical reactions between asphalt component species and oxygen, as well as the incurred physical changes are studied. X-ray photoelectron spectroscopy (XPS) was used to validate the modified and unmodified asphalt models.
authors: The Catholic University of America, Washington, DC 20064, USA. pan@cua.edu
authors: Tongyan
authors: T
authors: Pan
authors: Lu
authors: L
authors: Sun
authors: Qifeng
authors: Q
authors: Yu
mesh_terms: D000465:Algorithms; D000975:Antioxidants / Q000737:chemistry*; D006838:Hydrocarbons / Q000737:chemistry*; D006860:Hydrogen Bonding; D008031:Lignin / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000975:Antioxidants; D006838:Hydrocarbons; D010636:Phenols; C006647:asphalt; D008031:Lignin; C010559:coniferyl alcohol