A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes

Åsmund Ervik; Morten Olsen Lysgaard; Carmelo Herdes; Guadalupe Jiménez-Serratos; Erich A. Müller; Svend Tollak Munkejord; Bernhard Müller

doi:10.1016/j.jcp.2016.09.039

arXiv · 1801.05632

A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes

Åsmund Ervik·Morten Olsen Lysgaard·Carmelo Herdes·Guadalupe Jiménez-Serratos·Erich A. Müller·Svend Tollak Munkejord·Bernhard Müller

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Abstract

(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with asphaltenes are deflated, and reproduce the crumpling observed in experiments. The method on the nanoscale is based on using coarse-grained molecular dynamics simulations of the interface, with an accurate model for the asphaltene molecules. This enables the calculation of interfacial properties. These properties are then used in the macroscale simulation, which is performed with a two-phase incompressible flow solver using a novel hybrid level-set/ghost-fluid/immersed-boundary method for taking the complex interface behaviour into account. We validate both the nano- and macroscale methods. Results are presented from nano- and macroscale simulations which showcase some of the interesting behaviour caused by asphaltenes affecting the interface. The molecular simulations presented here are the first in the literature to obtain the correct interfacial orientation of asphaltenes. Results from the macroscale simulations present a new physical explanation of the crumpled drop phenomenon, while highlighting shortcomings in previous hypotheses.

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Åsmund Ervik, Morten Olsen Lysgaard, Carmelo Herdes, Guadalupe Jiménez-Serratos, Erich A. Müller, Svend Tollak Munkejord, Bernhard Müller. 2018-01-17. A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes. https://doi.org/10.1016/j.jcp.2016.09.039

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