Print Email Facebook Twitter Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen Title Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen Author Ren, S. (TU Delft Pavement Engineering) Liu, X. (TU Delft Pavement Engineering) Erkens, S. (TU Delft Pavement Engineering) Lin, P. (TU Delft Pavement Engineering) Gao, Y. (TU Delft Pavement Engineering) Date 2022 Abstract The molecular dynamics (MD) simulation method is proved as an efficient tool to explore the intermolecular interaction between rejuvenators and aged bitumen, but the simple “singlemolecule” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study aims to in-depth analyze the chemical components of four commonly-used rejuvenators with the Gas chromatographymass spectrometry (GC-MS) method, and propose their multi-component molecular models for the first time. Further, MD simulations are performed on the multi-component models of various rejuvenators to anticipate and compare their atomic-level properties. The GC-MS results reveal that the chemical components of petroleum-based rejuvenators are more complicated than the bio-oil (BO). The alkane, naphthenic, and aromatic molecules are the main constituents of engine-oil (EO), naphthenic-oil (NO), and aromatic-oil (AO) rejuvenators. The experimental density results validate the reliability of these multi-component molecular models of four rejuvenators. From the MD simulations outputs, there is a significant difference in the energetic indices, cohesive energy density (CED), solubility parameter δ, volumetric parameters, dynamic behaviors, structural indicators, expansion coefficient (α and β), andisobaric heat capacity (Cp) between the multi-component models of four rejuvenators. However,the multi-component molecular model of aromatic-oil based on the GC-MS method is not accurate because the polycyclic aromatic molecules with heavy-weight are not detected and considered. This study detects the difference in chemical components and thermodynamics properties between four rejuvenators and proposes their more realistic multi-component molecular models for further MD simulations on the rejuvenation of aged bitumen. Subject RejuvenatorsGC–MS characterizationMulti-component molecular modelMolecular dynamics simulationThermodynamics performance To reference this document use: http://resolver.tudelft.nl/uuid:afd6e0cd-588d-4bdb-a527-30e69572ce80 DOI https://doi.org/10.1016/j.molliq.2022.119463 ISSN 0167-7322 Source Journal of Molecular Liquids, 360 Part of collection Institutional Repository Document type journal article Rights © 2022 S. Ren, X. Liu, S. Erkens, P. Lin, Y. Gao Files PDF 1st_Multicomponent_analys ... itumen.pdf 9.11 MB Close viewer /islandora/object/uuid:afd6e0cd-588d-4bdb-a527-30e69572ce80/datastream/OBJ/view