Ambroise de Izarra

Ecole Normale Supérieure de Paris | ENS · Département de Chimie

We performed Monte Carlo simulations in the osmotic ensemble in three representative hypothetical pure-silica zeolites that are silicalite-1, chabazite and faujasite for which adsorption isotherm of water has been calculated from grand canonical Monte Carlo simulations. Monte Carlo moves in the osmotic ensemble to insert electrolyte reveal that ion...

Molecular simulations involving electrolytes are usually performed at a fixed amount of salt ions in the simulation box, reproducing macroscopic concentration. Although this statement is valid in the bulk, the concentration of an electrolyte confined in nanoporous materials such as MOFs or zeolites is greatly affected and remains a priori unknown....

Molecular simulations involving electrolytes are usually performed at a fixed amount of salt ions in the simulation box, reproducing macroscopic concentration. Although this statement is valid in the bulk, the concentration of an electrolyte confined in a nanoporous materials such as MOFs or zeolites is greatly affected and remains a priori unknown...

Molecular simulations involving electrolytes are usually performed at a fixed amount of salt ions in the simulation box, reproducing macroscopic concentration. Although this statement is valid in the bulk, the concentration of an electrolyte confined in a nanoporous materials such as MOFs or zeolites is greatly affected and remains a priori unknown...

DNA-assisted assembly of ligand-stabilized gold nanoparticles is studied using Monte Carlo simulations with coarse-grained models for DNA and AuNP. Their interaction in a periodic simulation box is described by a combination of electrostatic and pairwise hard core potentials. We first probe the self-assembly of AuNPs resulting in an ordered distrib...

Water solubility of PEDOT:PSS conducting polymer is achieved by PSS at the expense of disturbing the crystallinity and electron mobility of PEDOT. Recently, PEDOT crystallinity and electron mobility have been improved by treating the PEDOT:PSS aqueous solution with 1-ethyl-3-methylimidazolium- (EMIM-) based ionic liquids (IL) EMIM:X. The amount of...