Centre de Recherche en Matière Condensée et Nanosciences, CNRS

Testing the validity of small angle and adsorption-based characterization techniques by atomic-scale simulation

Pellenq R.J.-M., Coasne B., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

This work aims at testing small angle scattering and adsorption/desorption-based characterization techniques routinely used for nanoporous material characterization (specific surface and pore size distribution measurements). For that purpose, we report Grand Canonical Monte Carlo results [...]

Realistic molecular models of porous carbons obtained from Reverse Monte Carlo simulations

Jain S.K., Gubbins K.E., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

We present a simulation protocol based on Reverse Monte Carlo (RMC) which incorporates an energy constraint to model porous carbons. We use our simulation protocol to build molecular models of 3 saccharose based carbons included [...]

A Grand Canonical Monte-Carlo Simulation of the Textural, Mechanical and Adsorption Properties of Faujasite zeolite Carbon Replica

Roussel T., Bichara C., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

The development of the negative templating process to obtain a carbon replica from an ordered inorganic template has lead to the synthesis of new carbon materials which have interesting textural properties attractive for energy storage. [...]

An Atomistic Simulation Study of Carbon Nanostructure Growth in the Porosity of Different Zeolites

Roussel T., Bichara C., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

In this work, we present Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of various zeolites: AlPO4-5, silicalite and Faujasite (both in its sodium and siliceous form). The carbon-carbon [...]