Imperial College London
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Dr Guadalupe Jimenez Serratos

Faculty of Engineering, Department of Chemical Engineering

 
 
 
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Contact

 

m.jimenez-serratos Website CV

 
 
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Location

 

362Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Ervik:2016:10.1016/j.jcp.2016.09.039,
author = {Ervik, A and Lysgaard, MO and Herdes, C and Jimenez-Serratos, G and Mueller, EA and Munkejord, ST and Mueller, B},
doi = {10.1016/j.jcp.2016.09.039},
journal = {Journal of Computational Physics},
pages = {576--611},
title = {A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes},
url = {http://dx.doi.org/10.1016/j.jcp.2016.09.039},
volume = {327},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The interface between two liquids is fully described by the interfacial tension only for very pure liquids. In most cases the system also contains surfactant molecules which modify the interfacial tension according to their concentration at the interface. This has been widely studied over the years, and interesting phenomena arise, e.g. the Marangoni effect. An even more complicated situation arises for complex fluids like crude oil, where large molecules such as asphaltenes migrate to the interface and give rise to further phenomena not seen in surfactant-contaminated systems. An example of this is the “crumpling drop” experiments, where the interface of a drop being deflated becomes non-smooth at some point. In this paper we report on the development of a multiscale method for simulating such complex liquid–liquid systems. 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.
AU  - Ervik,A
AU  - Lysgaard,MO
AU  - Herdes,C
AU  - Jimenez-Serratos,G
AU  - Mueller,EA
AU  - Munkejord,ST
AU  - Mueller,B
DO  - 10.1016/j.jcp.2016.09.039
EP  - 611
PY  - 2016///
SN  - 0021-9991
SP  - 576
TI  - A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes
T2  - Journal of Computational Physics
UR  - http://dx.doi.org/10.1016/j.jcp.2016.09.039
UR  - http://hdl.handle.net/10044/1/56128
VL  - 327
ER  -
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