Multiscale Modeling of Physical Properties of Nanoporous Frameworks: Predicting Mechanical, Thermal, and Adsorption Behavior.

ConspectusNanoporous frameworks are a large and diverse family of supramolecular materials, whose chemical building units (organic, inorganic, or both) are assembled into a 3D architecture with well-defined connectivity and topology, featuring intrinsic porosity. These materials play a key role in various industrial processes and applications, such as energy production and conversion, fluid separation, gas storage, water harvesting, and many more. The performance and suitability of nanoporous materials for each specific application are directly related to both their physical and chemical properties, and their determination is crucial for process engineering and optimization of performances.

Modelling and advanced characterization of framework materials.

is delighted to introduce a Collection of research works focused on the modelling and advanced characterization of framework materials. Here, the Guest Editors outline the themes within and look towards the future of the field.

Molecular Simulation of the Impact of Defects on Electrolyte Intrusion in Zeolites.

We have investigated through molecular simulation the intrusion of electrolytes in two representative pure-silica zeolites, silicalite-1 and chabazite, in which point defects were introduced in varying amounts. We distinguish between two types of defects, considering either "weak" or "strong" silanol nest defects, resulting in different hydration behaviors. In the presence of weak defects, the hydration process occurs through a homogeneous nucleation process, while with strong defects, we observe an initial adsorption followed by a filling of the nanoporous volume at a higher pressure.

Rapid adsorption enthalpy surface sampling (RAESS) to characterize nanoporous materials.

Molecular adsorption in nanoporous materials has many large-scale industrial applications ranging from separation to storage. To design the best materials, computational simulations are key to guiding the experimentation and engineering processes. Because nanoporous materials exist in a plethora of forms, we need to speed up the existing simulation tools to be able to screen databases of hundreds of thousands of structures.