Chemical compositions of improved model asphalt systems for molecular simulations

DD Li, ML Greenfield - Fuel, 2014 - Elsevier
New chemical compositions of model asphalts to represent the AAA-1, AAK-1 and AAM-1
asphalts of the Strategic Highway Research Program are proposed to enable molecular …

Organic compounds in geological hydrothermal systems: A critical review of molecular transformation and distribution

H Xu, Q Liu, Z **, D Zhu, Q Meng, X Wu, P Li… - Earth-Science …, 2024 - Elsevier
There has been a surge in the number of studies on submarine hydrothermal vents and
smokers, which has enhanced our understanding of the evolution of organic hydrocarbons …

Molecular dynamics investigation of interfacial adhesion between oxidised bitumen and mineral surfaces

Y Gao, Y Zhang, Y Yang, J Zhang, F Gu - Applied Surface Science, 2019 - Elsevier
The interfacial adhesion between oxidised bitumen and mineral surfaces at dry and wet
conditions was investigated using molecular dynamics (MD) simulations. Molecular models …

Distribution of pyrolytic PAHs across the Triassic-Jurassic boundary in the Sichuan Basin, southwestern China: Evidence of wildfire outside the Central Atlantic …

Y Song, TJ Algeo, W Wu, G Luo, L Li, Y Wang… - Earth-Science …, 2020 - Elsevier
Abstract Emplacement of the Central Atlantic Magmatic Province (CAMP) during the Triassic-
Jurassic (Tr-J) transition is believed to have indirectly increased wildfire frequency through …

Study on the effect of aging on physical properties of asphalt binder from a microscale perspective

X Qu, Q Liu, M Guo, D Wang, M Oeser - Construction and Building Materials, 2018 - Elsevier
The asphalt binder in pavement mixtures frequently exposed to oxygen and undergoes daily
temperature cycles. This results in oxidation and dehydrogenation of its chemical …

Molecular dynamics simulation of distribution and adhesion of asphalt components on steel slag

J Liu, B Yu, Q Hong - Construction and Building Materials, 2020 - Elsevier
Steel slag, as an industrial waste, is a potential alternative to replace aggregate in asphalt
mixture, but the interaction mechanism between asphalt and steel slag is still not …

The construction and application of asphalt molecular model based on the quantum chemistry calculation

G Li, Y Tan - Fuel, 2022 - Elsevier
To further develop the microscopic structure of asphalt, the new asphalt molecular model
including 50 types of molecules was proposed. The dipole moment, molecular electrostatic …

Widespread Upper Triassic to Lower Jurassic wildfire records from Poland: evidence from charcoal and pyrolytic polycyclic aromatic hydrocarbons

L Marynowski, BRT Simoneit - Palaios, 2009 - pubs.geoscienceworld.org
Laboratory tests indicate that 15% O2, instead of 12%, is required for the propagation of a
widespread forest fire, a 3% increase from what was previously assumed. The presence of …

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

DD Li, ML Greenfield - The Journal of chemical physics, 2014 - pubs.aip.org
The dynamics properties of a new “next generation” model asphalt system that represents
SHRP AAA-1 asphalt using larger molecules than past models is studied using molecular …

Petroleum alteration by thermochemical sulfate reduction–A comprehensive molecular study of aromatic hydrocarbons and polar compounds

CC Walters, FC Wang, K Qian, C Wu… - … et Cosmochimica Acta, 2015 - Elsevier
Thermochemical sulfate reduction (TSR) alters petroleum composition as it proceeds
towards the complete oxidation of hydrocarbons to CO 2. The effects of TSR on the …