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...

Water diffusion mechanisms in bitumen studied through molecular dynamics simulations

Water transport is one of the major factors responsible for moisture damage in asphalt pavements. To study the thermodynamics and kinetics of water transport in bitumen and to uncover microscale mechanisms of moisture-induced damage, molecular dynamics simulations were performed for up to 600 ns for water–bitumen systems with realistic water...

The Fine Line between a Two-Phase and Solid-Solution Phase Transformation and Highly Mobile Phase Interfaces in Spinel Li_{4+ x}Ti₅O₁₂

Phase transitions play a crucial role in Li-ion battery electrodes being decisive for both the power density and cycle life. The kinetic properties of phase transitions are relatively unexplored and the nature of the phase transition in defective spinel Li₄₊ _xTi₅O₁₂ introduces a controversy as the...