New chemical average model for molecular simulations of the asphalt system
Zhengwu Long, Lingyun You
Abstract
A refined Brown–Ladner method constructs chemically accurate asphalt molecular models, validated by NMR/DFT/MD, to predict reactivity, stability, and dynamic properties, enabling high-fidelity simulations for asphalt material design.
Topics & Concepts
AsphaltEnvironmental scienceMaterials scienceStatistical physicsPhysicsComposite materialPetroleum Processing and AnalysisAsphalt Pavement Performance EvaluationSurfactants and Colloidal Systems