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The successful theoretical prediction and experimental demonstration of hybrid improper ferroelectricity (HIF) provides a new pathway to couple octahedral rotations, ferroelectricity, and magnetism in complex materials. To enable…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…
Solar redox flow batteries (SRFB) have received much attention as an alternative integrated technology for simultaneous conversion and storage of solar energy. Yet, the photocatalytic efficiency of semiconductor-based single photoelectrode,…
Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract…
Metal-organic frameworks (MOFs) are constructed from a combination of inorganic and organic units to produce materials which display high porosity, among other unique and exciting properties. MOFs have shown promise in many wide-ranging…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
Proton exchange membrane fuel cell (PEMFC) systems offer a key approach to hydrogen utilization, and PEMFC-based combined cooling, heating, and power (CCHP) systems pave the way for an efficient and clean energy supply to buildings. In…
The reduction of ferromanganese ores into metallic feedstock is an energy-intensive process with substantial carbon emissions, necessitating sustainable alternatives. Hydrogen-based pre-reduction of manganese-rich ores offers a low-emission…
Low salinity waterflooding (LSWF) enhances oil recovery at low cost in carbonate reservoirs, but its effectiveness requires precise control of injected water chemistry and interaction with reservoir minerals. This study develops an…
We have used copper-coated carbon fiber reinforced plastic (CuCFRP) for the construction of high and ultra-high vacuum recipients. The vacuum performance is found to be comparable to typical stainless steel used for this purpose. In test…
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…
Covalent organic frameworks (COFs) have attracted significant attention due to their chemical versatility combined with a significant number of potential applications. Of particular interest are two-dimensional COFs, where the organic…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…