Luc Belloni

Luc BELLONI

Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire (LIONS)

DRF/IRAMIS/NIMBE

CEA/SACLAY, 91191-Gif-sur-Yvette Cedex, France

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Fonction

Research scientist, directeur de recherche, expert international

Theoretician in condensed matter, in statistical mechanics of charged liquids

Research activities

Understanding the thermodynamical, equilibrium, structural and stability properties of aqueous solutions containing charged objects  of various geometries and shapes (ions, organic or mineral oxide colloids, latex, proteins, DNA, semi-flexible polyelectrolytes, clays,...) from the correlations between particles at the nanometer level. Quantitatively explaining the experimental data in small angle scattering, reflectivity, osmotic pressure,...

More recently, analysis at the explicit level of description of the solvent (mainly water) molecules in bulk and around solute particles with classical force fields.

Liquid physics techniques: Integral equations, DFT, Monte Carlo and Molecular Dynamics simulations in various ensembles,...

1) Molecular Integral equations: solve Ornstein-Zernike (OZ) equation with approximate closure (mainly HNC which neglects the bridge function) for the pair correlation functions g(r,Ω) where r is the distance between the centers of mass (the oxygen atoms for H2O solvent) and Ω is the relative orientation between the two molecules (five Euler angles). The resolution benefits from the powerful use of projections g_mnl_μν(r)  onto rotational invariants (generalysed spherical harmonics) which are characterized by five indices and depend on the separation r only. Very efficient homemade codes make it possible to solve the numerical problem in a few minutes for bulk water, bulk electrolytes, isolated solute of "simple" shape immersed in water...

2) Monte Carlo (MC) and Molecular Dynamics (MD) simulations: The trajectories of bulk systems (pure water, electrolytes...) are analysed in terms of projections g_mnl_μν(r). The simulation data available at short distances r only are then combined with the HNC closure valid at least at long distances and the OZ+Integral equation problem is solved.  The overwhole picture enables first to clean the bare simulation data from the explicit+implicit finite-size corrections in a self-consistent manner and then to provide all exact pair correlations (total, direct, cavity, bridge) at all distances r and/or all scattering vectors q. A new original technique investigates Grand Canonical Monte Carlo simulations where the insertion/destruction of molecules is performed via a trial non-equilibrium MD trajectory trough the 4th dimension.

3) 3D Molecular DFT: A solute is immersed in a bulk solvent and one minimizes the solvent functional in order to reach the solvent profile (3D x,y,z vector + 3 Euler angles orientation) around the solute and the solvation free energy of the solute. For instance, the approximate functional involves only the pair direct correlation function of the bulk (provided by the previous techniques 1-2), which corresponds using the HNC approximation for the solute-solvent correlations at infinite dilution of the solute component. Again, the original use of projections for the angular dependence of the solvent profile makes it possible to solve the MDFT problem in a few minutes for any molecular or even macromolecular solute of any complex shape.

The near future (2019) consists to add approximate solute-solvent bridge function/functional in order to go beyond the HNC approximation.

 

 List of Publications

 

Complete list:

A review on colloidal interactions:

Colloidal interactions
L. Belloni, J. Phys. : Cond. Matter 12, R549 (2000) 

Some recent publications:

87- Physico-chemical Control over the Single- or Double-Wall Structure of Aluminogermanate Imogolite-like Nanotubes

Thill, Antoine; Maillet, Perrine; Guiose, Beatrice; et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Volume: 134   Issue: 8   Pages: 3780-3786   Published: FEB 29 2012

88. Bridge function for the dipolar fluid from simulation

Puibasset, Joel; Belloni, Luc

JOURNAL OF CHEMICAL PHYSICS   Volume: 136   Issue: 15     Article Number: 154503   Published: APR 21 2012

89. X-Ray Reflectivity at Polarized Liquid-Hg-Aqueous-Electrolyte Interface: Challenging Macroscopic Approaches for Ion-Specificity Issues

BDuval, Jerome F. L.; Bera, Sambhunath; Michot, Laurent J.; et al.

PHYSICAL REVIEW LETTERS   Volume: 108   Issue: 20     Article Number: 206102   Published: MAY 15 2012

90. Spheres Growing on a Sphere: A Model to Predict the Morphology Yields of Colloidal Molecules Obtained through a Heterogeneous Nucleation Route

Thill, Antoine; Desert, Anthony; Fouilloux, Sarah; et al.

LANGMUIR   Volume: 28   Issue: 31   Pages: 11575-11583   Published: AUG 7 2012

91. How the Diameter and Structure of (OH)(3)Al2O3SixGe1-xOH Imogolite Nanotubes Are Controlled by an Adhesion versus Curvature Cornpetition

Thill, Antoine; Guiose, Beatrice; Bacia-Verloop, Maria; et al.

JOURNAL OF PHYSICAL CHEMISTRY C   Volume: 116   Issue: 51   Pages: 26841-26849   Published: DEC 27 2012

92. Single-step formation of micron long (OH)(3)Al2O3Ge(OH) imogolite-like nanotubes

Amara, Mohamed-Salah; Paineau, Erwan; Bacia-Verloop, Maria; et al.

CHEMICAL COMMUNICATIONS   Volume: 49   Issue: 96   Pages: 11284-11286   Published: 2013

93. Efficient full Newton-Raphson technique for the solution of molecular integral equations - example of the SPC/E water-like system

Belloni, Luc; Chikina, Ioulia

MOLECULAR PHYSICS   Volume: 112   Issue: 9-10   Pages: 1246-1256   Published: MAY 19 2014

94. Recycling metals by controlled transfer of ionic species between complex fluids: en route to "ienaics"

Zemb, Thomas; Bauer, Caroline; Bauduin, Pierre; et al.

COLLOID AND POLYMER SCIENCE   Volume: 293   Issue: 1   Pages: 1-22   Published: JAN 2015

95. Multipod-like silica/polystyrene clusters

Desert, Anthony; Morele, Jeremy; Taveau, Jean-Christophe; et al.

NANOSCALE   Volume: 8   Issue: 10   Pages: 5454-5469   Published: 2016

96. Electrolytes at interfaces: accessing the first nanometers using X-ray standing waves

ben Jabrallah, Soumaya; Malloggi, Florent; Belloni, Luc; et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Volume: 19   Issue: 1   Pages: 167-174   Published: JAN 7 2017

97. A mechanism for the sphere/tube shape transition of nanoparticles with an imogolite local structure (imogolite and allophane)

Thill, A.; Picot, P.; Belloni, L.

APPLIED CLAY SCIENCE   Volume: 141   Pages: 308-315   Published: JUN 2017

98. Efficient molecular density functional theory using generalized spherical harmonics expansions

By: Ding, Lu; Levesque, Maximilien; Borgis, Daniel; et al.

JOURNAL OF CHEMICAL PHYSICS   Volume: 147   Issue: 9     Article Number: 094107   Published: SEP 7 2017

99. Exact molecular direct, cavity, and bridge functions in water system

Belloni, Luc

JOURNAL OF CHEMICAL PHYSICS   Volume: 147   Issue: 16     Article Number: 164121   Published: OCT 28 2017

100. Finite-size corrections in simulation of dipolar fluids

Belloni, Luc; Puibasset, Joel

JOURNAL OF CHEMICAL PHYSICS   Volume: 147   Issue: 22     Article Number: 224110   Published: DEC 14 2017

101. Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

Belloni, Luc; Borgis, Daniel; Levesque, Maximilien

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   Volume: 9   Issue: 8   Pages: 1985-1989   Published: APR 19 2018

102. What Does Second-Harmonic Scattering Measure in Diluted Electrolytes?

Borgis, Daniel; Belloni, Luc; Levesque, Maximilien

JOURNAL OF PHYSICAL CHEMISTRY LETTERS   Volume: 9   Issue: 13   Pages: 3698-3702   Published: JUL 5 2018

103. Finite-size corrections in numerical simulation of liquid water

Belloni, Luc

JOURNAL OF CHEMICAL PHYSICS   Volume: 149   Issue: 9     Article Number: 094111   Published: SEP 7 2018

104. Non-equilibrium Hybrid Insertion/Extraction through the 4th Dimension in Grand-Canonical Simulation

L. Belloni

 submitted (2019)

 

 

 

 

liste_publications_04_19.pdf

 

 

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