Conveners
Monday: Session 1: Adsorption and Transport
- There are no conveners in this block
Monday: Session 2: Experimental Methods I
- There are no conveners in this block
Monday: Session 3: Molecular Simulations
- There are no conveners in this block
Monday: Opening Remarks
- Katsumi Kaneko (Research Initiative for Supra-Materials, Shinshu University)
Monday: Welcome Address
- Alexander Neimark (Rutgers University, New Jersey, USA)
- Matthias Thommes (Friedrich-Alexander-University Erlangen-Nürnberg)
Nanoporous materials (pore size 1 – 100 nm) are at the heart of numerous important applications: adsorption (e.g. gas sensing, chromatography), energy (e.g. hydrogen storage, fuel cells and batteries), environment (e.g. phase separation, water treatment, nuclear waste storage), etc. Among these materials, nanoporous solids which have pores ≲ nm (e.g. active carbons, zeolites), are particularly...
MOF/fiber composites have shown much promise as protective equipment for the capture and remediation of chemical warfare agents. However, the practical application of these composites requires an understanding of their mass transport properties, as both mass transfer resistance as the surface and diffusion within the materials can impact the efficacy of these materials. Experimental...
The presence of shell-core structures in some extruded pellets is a well-known phenomenon [1], but it is very difficult to quantify the thickness of the external layer and its impact on mass transport kinetics. We present a methodology to characterize mass transport in extruded pellets that shows for the first time the ability to distinguish uniform structures from shell-core structures. The...
Capillarity-driven transport in nanoporous solids is ubiquitous in nature and is of increasing importance for the functionality of modern liquid-infused engineering materials. During imbibition, highly curved menisci are driven by negative Laplace pressures of several hundred atmospheres, exerting an enormous contractile load on an increasing portion of the porous matrix. Due to the challenge...
In this study, we show the anomalous temperature dependence of the water density confined in hydrophobic sub-nanometer spaces from in situ XRD measurements [3], and computational analysis, hybrid reverse Monte Carlo simulation (HRMC) and the persistent homology method. The persistent homology method provides geometric intermolecular structural information about disordered materials, such as...
Development of a novel strategy for assessing the surface chemistry of nanoporous materials by combining advanced adsorption studies, novel liquid intrusion techniques and solid-state NMR spectroscopy.
Medical oxygen concentrators (MOCs) utilise pressure swing adsorption to produce oxygen with ~88–92 vol% purity from ambient air. In this process a nitrogen-selective zeolite, most commonly molecular sieve 13X, is first used to adsorb nitrogen from an inlet stream of air at higher pressure (approx. 4 bar), and then subsequent adsorbent regeneration is achieved by passing the air through the...
Flexible metal-organic frameworks (MOFs) that show reversible guest-induced phase transitions between closed and open pore phases have enormous potential for highly selective, energy-efficient separations, because they can selectively respond to external stimuli, adapting their pore size triggered by adsorption-induced gating or breathing.
The flexible framework DUT-8 is the focus of the...
Capillary condensation and the related phenomenon of adsorption hysteresis can impact applications of porous materials such as gas storage, separations, and adsorption cooling. To better understand these phenomena, we have calculated the adsorption isotherms for methane, ethane, propane, and n-hexane from atomistic grand canonical Monte Carlo (GCMC) simulations in a metal-organic framework...
Recently, Ag-exchanged zeolite X (Ag-X) membrane was found to be promising for propylene/propane separation [1]; however, the separation mechanism providing the high C3H6 selectivity is still unclear. To elucidate this mechanism, it is essential to identify the positions of the Ag cations in the zeolite X framework, and to clarify the adsorption behavior of C3H6 on Ag-X by molecular modeling....
The phase behavior of confined fluids adsorbed in nanopores differs significantly from their bulk counterparts and depends on the chemical and structural properties of the confining structures. In general, phase transitions in nanoconfined fluids are reflected in stepwise adsorption isotherms with a pronounced hysteresis. Here, we show experimental evidence and an in-silico interpretation of...
Phase transformations in adsorbed fluids frequently involve metastable states and hysteretic transitions. This phase behavior is revealed in adsorption experiments with mesoporous materials and most prominently in Grand Canonical Monte Carlo (GCMC) simulations, which are most commonly used to calculate adsorption isotherms. GCMC simulation typically produces a hysteretic adsorption-desorption...
Adsorption of water by porous materials has recently reemerged as an area of interest due to its possible application as a platform for harvesting water from humid air. Combined with the widespread application of computational screening of adsorbent materials for various applications, molecular simulations of water in confinement are once again an area of ongoing investigation. However, the...
Bacterial spores have outstanding properties from the materials science perspective, which allow them to survive extreme environmental conditions. Recent work by Harrellson et al. [1] studied the mechanical properties of Bacillus Subtilis spores, and unique evolution of these properties with the change of humidity. The experimental measurements were interpreted assuming that the spores behave...
