Benoit Coasne

TL;DR: In this article, the coupling of water sorption and deformation in soft nanoporous polymers is studied by means of statistical mechanics molecular simulation and the general framework of poromechanics.

TL;DR: In this article, the authors compare the ability of several charge derivation methods to capture the atomic charge variations induced by a coordination change, and exploit the first-principles results as a data base to construct a reliable interatomic force field.

TL;DR: In this article, an approach that involves electronic screening while capturing molecular aspects of interfacial fluids is proposed, which describes electrostatic interactions within the metal through a virtual Thomas-Fermi fluid of charged particles, whose Debye length sets the screening length.

TL;DR: In this paper , the CO2 adsorption behavior of nanosized chabazite (CHA) containing different compositions of extra-framework alkali metal cations (Na+, K+, Cs+) with a constant Si/Al ratio of 2.2 was investigated experimentally (adsorption isotherms and in situ Fourier transform infrared (FTIR) spectroscopy) and theoretically by Grand Canonical Monte Carlo (GCMC) modeling.

TL;DR: An atomistic slit pore model is built to study the sorption-induced deformation of nanoporous materials with the help of molecular simulation, and analysis of isosteric heat of adsorption shows that the contribution arising from the deformation is small compared to the Sorption contribution, which indicates that the influence of deformation on the sor adaptation process is limited.