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Coarse-graining: from one scale to the next

by Benjamin Rotenberg - 1 January 2019

All the versions of this article: English , français

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Classical force fields from ab initio simulations

Ab initio simulations allow one to parametrize realistic classical force fields, using in particular the concept of localized orbitals in the condensed phase. Experimental results are then used only for validating the models and not for in the parametrization process.

We apply this strategy to ions in water and in clays and develop polarizable force fields, to account in particular for the changes in water polarization around multivalent ions and at interfaces.

Selected publications
- A transferable ab-initio based force field for aqueous ions
S. Tazi, J. Molina, B. Rotenberg, P. Turq, R. Vuilleumier et M. Salanne, J. Chem. Phys., 136, 114507 (2012)
- From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems
B. Rotenberg, M. Salanne, C. Simon and R. Vuilleumier, Phys. Rev. Lett. 104, 138301 (2010)

Coarse-grain force fields from all atoms models

For the simulation of supercapacitors involving ionic liquids, we have extended coarse grained force fields from the literature (3 sites for imidazolium cations and 1 site for fluorinated anions), starting from models where all atoms are described explicitly.

Selected publications
- New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations
C. Merlet, M. Salanne et B. Rotenberg, J. Phys. Chem. C, 116, 7687 (2012)

Continuous solvent models from molecular simulations

We use molecular simulation to calibrate continuous solvent models (Langevin, Brownian, continuous hydrodynamics) for the transport of water and ions in clays.

Selected publications
- Coarse graining the dynamics of nano-confined solutes: the case of ions in clays
A. Carof, V. Marry, M. Salanne, J.P. Hansen, P. Turq et B. Rotenberg, Mol. Simul., 40, 237 (2013)
- Hydrodynamics in Clay Nanopores
A. Botan, B. Rotenberg, V. Marry, P. Turq, and B. Noetinger, J. Phys. Chem. C, 115, 16109 (2011)
- Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays
M. Jardat, J.-F. Dufrêche, V. Marry, B. Rotenberg and P. Turq, Phys. Chem. Chem. Phys., 11, 2023 (2009)

From the pore scale to the macroscopic sample scale

We determine transport parameters at the pore scale (as a function of pore size, surface charge density, ionic strength...) and introduce them in "Pore Network Models" on larger scales.

  • Funding : Andra
  • PHENIX : Marie Jardat, Amaël Obliger
  • Collaborations : Magali Duvail (CEA), Daniel Coelho (Andra), Samir Bekri (IFP-EN)

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