Nanoporous carbons remain the most promising candidates for effective hydrogen storage by physisorption in currently foreseen hydrogen-based scenarios of the world’s energy future. An optimal sorbent meeting the current technological requirement has not been developed yet. Here we first review the storage limitations of currently available nanoporous carbons, then we discuss possible ways to improve their storage performance. We focus on two fundamental parameters determining the storage (the surface accessible for adsorption and hydrogen adsorption energy). We define numerically the values nanoporous carbons have to show to satisfy mobile application requirements at pressures lower than 120 bar. Possible necessary modifications of the topology and chemical compositions of carbon nanostructures are proposed and discussed. We indicate that pore wall fragmentation (nano-size graphene scaffolds) is a partial solution only, and chemical modifications of the carbon pore walls are required. The positive effects (and their limits) of the carbon substitutions by B and Be atoms are described. The experimental ‘proof of concept’ of the proposed strategies is also presented. We show that boron substituted nanoporous carbons prepared by a simple arc-discharge technique show a hydrogen adsorption energy twice as high as their pure carbon analogs. These preliminary results justify the continuation of the joint experimental and numerical research effort in this field.

With the specter of accelerating climate change, securing access to potable water has become a critical global challenge. Atmospheric water harvesting (AWH) through metal-organic frameworks (MOFs) emerges as one of the promising solutions. The standard numerical methods applied for rapid and efficient screening for optimal sorbents face significant limitations in the case of water adsorption (slow convergence and inability to overcome high energy barriers). To address these challenges, we employed grand canonical transition matrix Monte Carlo (GC-TMMC) methodology and proposed an efficient interpolation scheme that significantly reduces the number of required simulations while maintaining accuracy of the results. Through the example of water adsorption in three MOFs: MOF-303, MOF-LA2-1, and NU-1000, we show that the extrapolation of the free energy landscape allows for prediction of the adsorption properties over a continuous range of pressure and temperature. This innovative and versatile method provides rich thermodynamic information, enabling rapid, large-scale computational screening of sorbents for adsorption, applicable for a variety of sorbents and gases. As the presented methodology holds strong applicative potential, we provide alongside this paper a modified version of the RASPA2 code with a ghost swap move implementation and a Python library designed to minimize the user's input for analyzing data derived from the TMMC simulations.

Understanding the techno-functional properties of underutilized plant -based proteins, such as potato proteins, is essential in the context of the development of alternative proteins and plant -based foods. In this study, the aggregation kinetics of patatin-rich dispersions at two concentrations (1% and 4% w/w) and pH levels (6 and 7) were evaluated and compared under two physical processes: heat treatment (45 C-degrees, 50 C-degrees, 55 C-degrees) and high hydrostatic pressure (400 MPa, 600 MPa). Distinct patterns in patatin aggregation were observed based on the processing and physicochemical conditions. Under all processing conditions, larger aggregates were formed at pH 6. Heat treatment led to either a slow or rapid gradual increase in aggregate size at the different pH and protein concentrations, while high -pressure -generated nanoaggregates displayed pH and pressure -level dependent kinetic behaviors. Some micro, sub -micron and nanoaggregates were then selected and characterized in terms of denaturation yield, molecular structure, and protein interactions. High-pressure treatment induced a significant reduction in protein intrinsic fluorescence intensity suggesting irreversible partial protein unfolding, irrespective of pressure or pH. The highest pressure level (600 MPa) led to significantly higher denaturation, regardless of pH. Similar trends in secondary structure modifications were observed for the different treatment conditions and were characterized by an increase in beta-sheet content and a reduction in alpha-helices. The structural changes in the high pressure -treated samples were particularly influenced by pH. This study provides a deeper understanding of potato protein behavior under different treatment conditions, which may contribute to the design of novel plant -based protein nanostructures.