Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal–organic frameworks
Gas adsorption in metalÀorganic frameworks (MOFs) has been one of the most actively
studied applications of this new and exciting class of materials. Applications of adsorption in …
studied applications of this new and exciting class of materials. Applications of adsorption in …
Development of computational methodologies for metal–organic frameworks and their application in gas separations
Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …
Rational design of mixed-matrix metal-organic framework membranes for molecular separations
Conventional separation technologies to separate valuable commodities are energy
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …
[HTML][HTML] Assessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites
Separating CH 4/N 2 mixture is challenging, and performance of the existing materials is still
open to improvement. In this study, we examined both the adsorption-and membrane-based …
open to improvement. In this study, we examined both the adsorption-and membrane-based …
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …
A robust large-pore zirconium carboxylate metal–organic framework for energy-efficient water-sorption-driven refrigeration
The discovery of more-efficient and stable water adsorbents for adsorption-driven chillers for
cooling applications remains a challenge due to the low working capacity of water sorption …
cooling applications remains a challenge due to the low working capacity of water sorption …
On the inner workings of Monte Carlo codes
D Dubbeldam, A Torres-Knoop, KS Walton - Molecular Simulation, 2013 - Taylor & Francis
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights
This study investigates the efficacy of adsorbents from locally sourced olive waste—
encompassing olive skins, leaves, and pits, recovered from the initial centrifugation of olives …
encompassing olive skins, leaves, and pits, recovered from the initial centrifugation of olives …
Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Functionalizing porous zirconium terephthalate UiO-66 (Zr) for natural gas upgrading: a computational exploration
Q Yang, AD Wiersum, PL Llewellyn… - Chemical …, 2011 - pubs.rsc.org
The ligand functionalization effect on the CO2/CH4 separation performance of the MOF type
UiO-66 (Zr) was explored computationally. The–SO3H and–CO2H functionalized forms …
UiO-66 (Zr) was explored computationally. The–SO3H and–CO2H functionalized forms …