2018-10- Postdoctoral position: Molecular dynamics investigation of Non-Fickian effects on geological sequestration of CO2

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E2S: Energy and Environment Solutions

What is E2S UPPA?

What is E2S UPPA?

The consortium at the heart of the Energy Environment Solutions (E2S) project is a composed of the University of Pau and the Pays de l’Adour (UPPA) and two national research organisations, National Institute...

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Postdoctoral positionMolecular dynamics investigation of Non-Fickian effects on geological sequestration of CO2

Scientific background / Project

The central characteristic underlying CO2 geological sequestration is the large adsorption capacity of organic source rocks. This is mainly due to the coal matrix (coalbed reservoirs) or kerogen (shales’ reservoirs), the bulk constituant of the unconventionnal reservoirs considered for CO2 sequestration.

Indeed, this phase, mainly composed of carbon, is nanoporous with a large pore surface to volume ratio due to the large presence of an amorphous and microporous phase (pore size < 2 nm). The fluids (hydrocarbon, CO2) adsorbed in such materials are subject to strong adsorption effects drastically altering their thermophysical properties compared to their bulk states. The solid-fluid couplings cannot be neglected in this case and can be for instance responsible of the swelling of coal samples upon adsorption of CO2.

Thanks to recent experimental and numerical techniques, we now start to have access to morphological and textural informations at the micro- and meso-scopic scales of the bulk organic matter of geological reservoirs. Realistic atomistic representations of the microporous phase from various shale origins and locations can be obtained by Molecular Dynamics (MD) simulations [1,2].

For now, molecular dynamics studies of transport and adsorption in microporous carbons have always been carried out by assuming that adsorption induced swelling is negligible (frozen solid matrices). In the past few years, equilibrium and steady-state MD simulations of transport in kerogen have been performed in the context of shale gas recovery from unconventional reservoirs showing that the usual Darcy’s law is not valid due to strong confinement effects [3,4,5].

If we start to have a better understanding of ultra-confined fluids transport properties, the precise influence of solid-fluid couplings on equilibrium and out-of-equilibrium transport properties remains to be discovered (swelling, phonon effects). For instance, Non-Fickian effects can arise from these couplings resulting in unusual trends for the recovery curves for fluid desorption from coal samples [6]. Understanding the fundamental mechanisms at play in the organic matter of geological reservoirs could pave the way for realistic predictions in the contexts of enhanced oil recovery and CO2 sequestration. More broadly, transport mechanisms in amorphous carbon microstructures are of importance in the fields of filtration/separation, batteries and supercapacitors.

[1] J. Collell et al., Energy and Fuels, 28(12):7457–66, 2014.
[2] C. Bousige et al., Nature materials, 15, 576, 2016.
[3] K. Falk et al., Nature Communications, 6:6949, 2015.
[4] J. Collell et al., Journal of Physical Chemistry C, 119(39):22587–95, 2015.
[5] A. Obliger et al., Journal of Physical Chemistry Letters, pp. 3712–3717, 2016.
[6] J. Kang et al., AIP Advances, 5(12):127119, 2015.


Objectives and methodology

The candidate will have to set up and perform Molecular Dynamics (MD) simulations of desorption of CO2 and CH4 in microporous carbon structures in contact with empty reservoirs while accounting for the flexibility of the carbon matrix with the use of an appropriate atomistic force field.

One major goal of the project is to unravel the nature of the dynamical coupling between the solid’s degrees of freedom and the diffusion mechanisms. An in-depth characterization of the rheological and mechanical properties of different flexible microporous matrices will have to be done. In parallel of a detailed study of this coupling with the use of non-equilibrium statistical mechanics, the focus will be on the anomalous dynamics of methane/carbon dioxyde mixtures in microporous carbons.

Further developments could concern the impact of mesopores, where diffusion is Fickian, on the overall dynamics of sorption/desorption from disordered nanoporous materials. A random walker strategy could be used where the diffusion regime is parametrized by MD simulations.


Working conditions

Hosting laboratory: Laboratoire des Fuides Complexes et leurs Réservoirs (LFCR, UMR 5150)                                                                                                                                   

Scientific team: The candidate will work in the Thermophysical Properties group of the laboratory of complex fluids and their reservoirs (LFCR).

Localisation address: LFCR, Bldg. UFR Sciences et Techniques,Université de Pau et des Pays de l’Adour, campus of Pau, Pyrénées-Atlantiques, France

Starting period: Beginning of 2019

Duration: one year, renewable

Gross salary range: 2919 €/month
The salary of the successful candidate will be based on the level chart for teaching and research personnel in the salary system of French universities. The position includes full social security coverage and a monthly gross salary (before taxes) of 2699 € + 220 € (64h of teaching p. year).

Funding: This post doc position is funded by the project E2S-UPPA (Energy Environment Solutions) which has a core scientific domain that focuses on Environment and Energy to meet challenges related to the energy transition, geo-resources, aquatic habitats and the environmental effects of natural and  anthropogenic changes.


Young Researcher skills required

The candidate should hold a PhD in chemical engineering, chemical physics or physics.
Candidates who are finalizing their PhD’s program and will obtain their degree in 2018 (or beginning 2019) are also eligible and are strongly encouraged to apply.

Experience with numerical modeling of transport properties and/or atomistic simulation is an advantage.

Proficiency in English is mandatory.

Application procedure

Applications must be sent as a single pdf file and submitted by email to amael.obliger @ gmail.com

They must include:

  • a cover letter addressing the skills required above (max 2 pages),
  • CV (max 2 pages)
  • a publication list
  • contact details of at least two relevant professionals who can provide a reference letter based on request
  • a copy of PhD diploma,
  • as well as the report provided after the PhD defense (‘Rapport de soutenance de thèse’ or equivalent) and reports from the principal examinators of the PhD defense jury (‘Avis des rapporteurs’ or equivalent) (optional!)

Application deadline

Please submit your application to amael.obliger @ gmail.com , before January 1st 2019, mentioning [Postdoc] in the subject of your email.