The effect of bitumen molecular fractions on diffusivity and rheology of bitumen under high‐temperature conditions: Molecular dynamics (MD) simulation study

Abstract

Heavy oil and bitumen play an incredible role in Canada's energy resources. The main processes that have already been applied to produce heavy oil and bitumen are in‐situ thermal methods. The primary mechanism of production in these reservoirs is a reduction in heavy oil and bitumen viscosities via heat transfer. Having deep knowledge about the rheological behaviour of heavy oil and bitumen is crucial to designing a more accurate and efficient in‐situ thermal recovery method. In this work, molecular dynamics (MD) simulation was used to model the rheological behaviour of bitumen under different temperatures. According to MD outputs, the highest diffusion coefficient between bitumen fractions belongs to saturate fractions. On the other hand, the lowest diffusion coefficient belongs to asphaltene fractions. The size of asphaltene, its polarity, and the polarity of a resin fraction affect the diffusion coefficient of asphaltene in a bitumen sample and its rheological behaviour. The MD simulation aims to provide molecular insights and essential information about the rheological trend of bitumen under different thermodynamic conditions. The results of the current work provide essential information about the effect of bitumen fractions on its rheological behaviour.

Study of the Cold Curing Characteristics of Isocyanate-Modified Asphalt

“…In addition, dos Santos [ 19 ] conducted dissolution experiments and modeling of asphalt samples in polar and non-polar synthetic mixtures. Ahmadi [ 20 ] used molecular dynamics (MD) simulation to simulate the rheological behavior of asphalt at different temperatures. At present, molecular dynamics (MD) simulation is becoming an efficient analytical tool for predicting the performance of modified asphalt.…”

71st Canadian Chemical Engineering Conference 2021—Energy symposium: Special issue section in The Canadian Journal of Chemical Engineering

“…Zeman and Breuvart [3] discuss CO 2 utilization in eastern Canada, including the effects of sources, sites, and the grid. Ahmadi et al [4] present a molecular dynamics simulation study on the effect of bitumen molecular fractions on the diffusivity and rheology of bitumen under high-temperature conditions. Finally, Shevani et al [5] synthesize and evaluate a sustainable bio-adsorbent for thermal-energy storage for space-heating applications.The papers in this special issue section-which cover experimental studies, modelling work, and impact analysisrepresent the variety of technological investigations and proposed solutions discussed during the symposium.…”

“…Zeman and Breuvart [ 3 ] discuss CO 2 utilization in eastern Canada, including the effects of sources, sites, and the grid. Ahmadi et al [ 4 ] present a molecular dynamics simulation study on the effect of bitumen molecular fractions on the diffusivity and rheology of bitumen under high‐temperature conditions. Finally, Shevani et al [ 5 ] synthesize and evaluate a sustainable bio‐adsorbent for thermal‐energy storage for space‐heating applications.…”