Benoit Coasne

TL;DR: In this article, a Grand Canonical Monte Carlo simulation study of Ar adsorption at 77'K in silica nanopores having various morphologies/topologies is presented.

TL;DR: Molecular dynamics and statistical mechanics are used to elucidate hydrocarbon mixture transport through a realistic molecular model of kerogen and permeances are found to scale with the reciprocal of the alkane length and decrease with the number of adsorbed molecules following a simple free volume theory, therefore allowing mixture transport prediction as a function of the amount of trapped fluid.

TL;DR: In this paper, the structure and dynamics of an ionic liquid confined at ambient temperature and pressure in hydroxylated amorphous silica nanopores are investigated using density profiles and structural order parameters while its dynamics is assessed by determining the mobility and ionic conductivity of the confined phase.

TL;DR: In this article, four pure silica zeolites, chabazite (CHA-structure type), SSZ-23 (STT-STT) with cage-like structure, silicalite-1 (MFI) and beta (BEA) with channel structure, were synthesized and fully characterized using gravimetric method combined with Grand Canonical Monte Carlo simulations.

TL;DR: A microscopic picture of the deactivation of pressure-induced amorphization by incorporation of molecules is provided, which shows that the adsorption of molecules in the micropores of the material increases its bulk modulus.