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- Volodymyr P. Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
- The journal of physical chemistry letters
- 2014

Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate molecule solvation free-energies, whereas conserving a fully molecular representation of the solvent. Even within a second-order approximation for the free-energy functional, the so-called homogeneous reference fluid approximation, we show that the hydration… (More)

- Guillaume Jeanmairet, Maximilien Levesque, Rodolphe Vuilleumier, Daniel Borgis
- The journal of physical chemistry letters
- 2013

Three-dimensional implementations of liquid-state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical… (More)

- Maximilien Levesque, Rodolphe Vuilleumier, Daniel Borgis
- The Journal of chemical physics
- 2012

Hard-sphere mixtures provide one a solvable reference system that can be used to improve the density functional theory of realistic molecular fluids. We show how the Kierlik-Rosinberg's scalar version of the fundamental measure density functional theory of hard spheres [E. Kierlik and M. L. Rosinberg, Phys. Rev. A 42, 3382 (1990)], which presents… (More)

- Volodymyr P. Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
- The Journal of chemical physics
- 2015

Solvation free energies are efficiently predicted by molecular density functional theory if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [J. Phys. Chem. Lett. 5, 1935-1942 (2014)] recently derived the rigorous compensation of this excess of pressure (referred as "pressure correction" or… (More)

- Maximilien Levesque, Olivier Bénichou, Raphaël Voituriez, Benjamin Rotenberg
- Physical review. E, Statistical, nonlinear, and…
- 2012

We use a stochastic approach to show how Taylor dispersion is affected by kinetic processes of adsorption and desorption onto surfaces. A general theory is developed, from which we derive explicitly the dispersion coefficients of canonical examples such as Poiseuille flows in planar and cylindrical geometries, in both constant and sinusoidal velocity… (More)

- Maximilien Levesque, Virginie Marry, Benjamin Rotenberg, Guillaume Jeanmairet, Rodolphe Vuilleumier, Daniel Borgis
- The Journal of chemical physics
- 2012

We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for… (More)

- Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
- The Journal of chemical physics
- 2013

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619 (2013)] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density… (More)

- Maximilien Levesque, V Sarou-Kanian, +5 authors Anne-Laure Rollet
- The Journal of chemical physics
- 2013

The transport properties of molten LiF-YF3 mixtures have been studied by pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric experiments, and molecular dynamics simulations. The calculated diffusion coefficients and electric conductivities compare very well with the measurements across a wide composition range. We then extract… (More)

- Maximilien Levesque, Magali Duvail, Ignacio Pagonabarraga, Daan Frenkel, Benjamin Rotenberg
- Physical review. E, Statistical, nonlinear, and…
- 2013

We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of arbitrary complexity. Lattice Boltzmann simulations made it possible to solve numerically the coupled Navier-Stokes equations of fluid dynamics and Nernst-Planck equations of electrokinetics in complex,… (More)

- Guillaume Jeanmairet, Maximilien Levesque, Volodymyr P. Sergiievskyi, Daniel Borgis
- The Journal of chemical physics
- 2015

The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular density functional theory, coexistence is not taken into account. Hydration structures and energies of nanometer-scale… (More)