Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids
Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …
controlled transport of molecules through the pores plays a crucial role. They are used as …
[HTML][HTML] Xenon gas separation and storage using metal-organic frameworks
The global demand for Xenon (Xe), a noble gas with applications in electronics, lighting, and
the medical industry, is expected to increase significantly over the coming decades …
the medical industry, is expected to increase significantly over the coming decades …
Crystal engineering, structure–function relationships, and the future of metal–organic frameworks
Metal–Organic Frameworks (MOFs) are a rapidly expanding class of hybrid organic–
inorganic materials that can be rationally designed and assembled through crystal …
inorganic materials that can be rationally designed and assembled through crystal …
Extension of the universal force field for metal–organic frameworks
We have extended the Universal Force Field for Metal–Organic Frameworks (UFF4MOF) to
cover all moieties present in the most extensive framework library to date, ie, the …
cover all moieties present in the most extensive framework library to date, ie, the …
Combined deep learning and classical potential approach for modeling diffusion in UiO-66
Modeling of diffusion of adsorbates through porous materials with atomistic molecular
dynamics (MD) can be a challenging task if the flexibility of the adsorbent needs to be …
dynamics (MD) can be a challenging task if the flexibility of the adsorbent needs to be …
Temperature and loading-dependent diffusion of light hydrocarbons in ZIF-8 as predicted through fully flexible molecular simulations
Accurate and efficient predictions of hydrocarbon diffusivities in zeolitic imidazolate
frameworks (ZIFs) are challenging, due to the small pore size of materials such as ZIF-8 and …
frameworks (ZIFs) are challenging, due to the small pore size of materials such as ZIF-8 and …
Ewald summation for molecular simulations
Ewald summation is an important technique for molecular simulation. In this article,
expressions are provided for implementing Ewald summation for any inverse power …
expressions are provided for implementing Ewald summation for any inverse power …
Rotational dynamics of linkers in metal–organic frameworks
Among the numerous fascinating properties of metal–organic frameworks (MOFs), their
rotational dynamics is perhaps one of the most intriguing, with clear consequences for …
rotational dynamics is perhaps one of the most intriguing, with clear consequences for …
[HTML][HTML] MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations
Mixed matrix membranes (MMMs) are a strong alternative to the conventional polymeric
membranes which suffer from a trade-off between selectivity and gas permeability …
membranes which suffer from a trade-off between selectivity and gas permeability …
Insights into mass transfer barriers in metal–organic frameworks
Identifying mass transfer limitations is imperative for the practical application of nanoporous
solids in adsorptive separations and catalysis. In particular, metal–organic frameworks …
solids in adsorptive separations and catalysis. In particular, metal–organic frameworks …