Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen

This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitumen by 10 to 100 times. Key advantages...

Studying the impact of phase behavior in the morphology of molecular dynamics models of bitumen

Conventional Molecular Dynamics (MD) models of bitumen are built by homogeneously mixing molecules in a volume without considering that the molecules in bitumen are known to exhibit phase behavior and form distinctive molecular arrangements. These are known to have a significant impact in the behavior of bitumen, and considering their...