Cooee bitumen: Dynamics and structure of bitumen- water mixtures

TL;DR

This study uses molecular dynamics simulations to analyze how small amounts of water affect the structure, energy, and water mobility in Cooee bitumen, revealing droplet formation and slower water diffusion.

Contribution

It provides detailed insights into the structural and dynamical behavior of water in bitumen, highlighting droplet formation and the impact on energy density.

Findings

Water forms droplets near saturates molecules in bitumen.

Cohesive energy density decreases with more water due to volume increase.

Water diffusion is slower in bitumen than in pure water.

Abstract

Systems of Cooee bitumen and water up to 4 mass % are studied by molecular dynamics simula- tions. The cohesive energy density of the system is shown to decrease with an increasing water content. This decrease is due mainly to an increase in potential energy which is not high enough to counterbalance the increase in volume due to the addition of water. It is not due to a decrease of potential energy between the slightly polar asphaltene molecules. The water molecules tend to form a droplet in bitumen. The size and the distribution of sizes of the droplets are quantified, with multiple droplets being more stable at the highest temperature simulated. The droplet is mainly located close to the saturates molecules in Cooee bitumen. Finally, it is shown that the water dynamics is much slower in bitumen than in pure water because it is governed by the diffusion of the droplet and not of the single molecules.