PhD student : Multi-scale modeling of water quality nanosensors based on carbon nanotubes and conjugated polymers.
Institutions : CERMICS, Ecole Nationale des Ponts et Chaussées and LPICM, Ecole Polytechnique.
- Current project (water quality monitoring) :
- Robert Benda, Gaël Zucchi, Eric Cancès, and Bérengère Lebental, Insights into the π−π interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers , Journal of Chemical Physics 152, 064708 (2020). Link to the paper.
- Robert Benda, Eric Cancès and Bérengère Lebental, Effective resistance of random percolating networks of stick nanowires: Functional dependence on elementary physical parameters , Journal of Applied Physics 126, 044306 (2019). Link to the paper.
- Bérengère Lebental, Robert Benda, Laurence Bodelot, Ileana Florea, Mallesham Godumala, Boris Gusarov, Alfredo Gutierrez, Loic Loisel, Erick Merliot, Sasikumar Ramachandran, Xin Yang Zhang, Gaël Zucchi, Carbon nanotube sensor array for water monitoring with conjugated polymers , C’NANO 2017, The Nanoscience Meeting, Dec 2017, Lyon. Link .
- Former projects (Hall effect and geometry, non-equilibrium thermodynamics) :
- Robert Benda, J.M. Rubi, E. Olive and J.-E. Wegrowe, Towards Joule heating optimization in Hall devices, Physical Review B 98, 085417 (2018). Link to the paper.
- J.-E. Wegrowe, R. V. Benda and J. M. Rubí, Conditions for the generation of spin and charge currents in bulk spin Hall devices, Europhysics Letters, 118 6 (2017) 67005. Link to the paper.
- Jean-Eric Wegrowe, Robert Benda, Miguel Rubi, Conditions for the existence of spin to charge current conversion in spin-Hall devices: the Hall bar versus the Corbino disk (Conference Presentation), Proceedings Volume 10357, Spintronics X, 103570A (2017). Link .
- Link to Google Scholar list of publications.
- Informal Scientiﬁc Discussion (ISD) seminar of LSI laboratory, Ecole Polytechnique, Palaiseau, March 2019. Link to the presentation.
- Machine Learning seminar, CERMICS laboratory. Link to the presentation.
Poster presentation :
- Poster presented at GDR Graphene, Graphene & Co Meeting 2019, Bad Herrenalb, Germany, October 2019.
- Modeling of random percolating networks of nanowires (graph theory, resistor networks). Computer assisted carbon nanotubes networks design. Understanding of the different contributions to the response of carbon nanotube networks used as a sensing device.
- Modeling and simulation of the non-covalent functionalization of carbon nanotubes (Single Wall up to Multi Wall) by several conjugated polymers : molecular dynamics simulations, energy minimizations. Computed assisted polymer design (in a sensing perspective) : backbone and side-chain fine-tuning.
- Understanding of the weak pi-pi interaction between aromatic molecules and graphene-like surfaces (role of dispersion forces, level of theory needed to capture the energy barrier between the ‘stacked’ and ‘sandwich’ configuration) and ‘charge transfer’ from the molecule to graphene or carbon nanotube surface.
- Modeling and understanding of the complexation of target ions (chlorine, nitrate, phosphate, hypochlorite, heavy metals, etc.) by specific functional groups, at different levels of theory (classical force field, polarizable force field, ab-initio simulations). Force field parametrization (fixed-charge and polarizable force fields), energy minimizations, molecular dynamics simulations in vacuo and in solvent (water). Study of entropic effects, binding affinites, competitive active sites and influence of interfering ions. Computer assisted probe design (in a sensing perspective).
- Electronic transport in carbon nanotubes and graphene-like materials. Origin of the room temperature resistance in graphene and carbon nanotubes. Influence of Coulomb impurities, phonons, defects or doping on transport properties, in a sensing perspective.
- Computational chemistry (classical semi-empirical force fields, polarizable force fields, ab-initio simulations).
- Quantum chemistry (wave function theory methods for charge transfer complexes involving open-shell heavy metal ions). Study of different ROHF algorithms.
- Force field parametrization methods. Comparison of force fields performances.
- Distributed Multipole Analysis (DMA), parametrization of molecules for polarizable force fields.
- Former research : non-equilibrium thermodynamics and Hall effect (influence of the geometry of the device on the stationary states, use of conformal transformations).
Simulation codes and softwares used
- Molecular dynamics codes :
- LAMMPS (in particular ReaxFF force field).
- GROMACS (and automatic parametrization tool ATB) .
- Tinker, Tinker HP and automatic parametrization tool Poltype .
- Quantum chemistry codes :
- Gaussian (structural minimizations in vacuo or implicit solvent, vibrational analysis)
- GAMESS (open-shell calculations, ROHF vs. UHF)
- Visualization softwares :
- SAMSON (high throughput construction, visualization of molecular systems, simulations with simple force fields, etc.)
- VMD (molecular dynamics trajectories)
- Avogadro (visualization of electronic orbitals)
- Other libraries or softwares :
- Open Babel
Contact : firstname.lastname@example.org