David Dubbeldam

TL;DR: RASPA as discussed by the authors is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials, which implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation.

TL;DR: Adsorption isotherms for CO2 in IRMOF-1 exhibit inflections that grow into pronounced steps at lower temperatures, indicating that changes in the MOF crystal structure are not responsible for the steps in this system.

TL;DR: State-of-the-art Monte Carlo techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal–organic frameworks are reviewed.

TL;DR: In this article, a united atom force field is proposed to reproduce the adsorption properties of linear and branched alkanes in nanoporous framework structures. But the force field was generated by adjusting the parameters so as to faithfully reproduce the experimentally determined isotherms (particularly the inflection points) on MFI-type zeolite over a wide range of pressures and temperatures.

TL;DR: It is shown, on the basis of molecular simulations, that the recently synthesized isoreticular metal–organic frameworks (IRMOFs) consistently have negative thermal-expansion coefficients and are by far the most contracting materials known.