Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations

Data-driven representative models to accelerate scaled-up atomistic simulations of bitumen and biobased complex fluids

“…19 To complete the molecular composition of their atomistic model, they included molecules that are representative of the four solubility classes described by the known SARA analysis, i.e., Saturates, Aromatics, Resins and Asphaltenes. 20 The resulting selection of molecules provided by strategies based on chemical intuition and personal selection yielded a starting point for computational studies that needed atomistic models, i.e., density functional theory (DFT) calculations and full-atomistic molecular dynamics simulations, [21][22][23][24][25][26] and also for those coarse grain models developed from such selection of molecules. [27][28][29] We believe that an author-agnostic platform will reduce human biases as our automated data-driven approach develops atomistic models of bitumen and biobased complex uids based solely on experimental data and selection algorithms that are independent of the users end goals or specic case.…”

“…20 The resulting selection of molecules provided by strategies based on chemical intuition and personal selection yielded a starting point for computational studies that needed atomistic models, i.e. , density functional theory (DFT) calculations and full-atomistic molecular dynamics simulations, 21–26 and also for those coarse grain models developed from such selection of molecules. 27–29…”