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Despite the advantages of using biodegradable metals in implant design, their uncontrolled degradation and release remain a challenge in practical applications. A validated computational model of the degradation process can facilitate the…
Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…
We consider the problem of hydrogen storage integration in microgrids to improve the electricity supply resilience. Nonlinear effects from electrochemical models of electrolyzers and fuel cells for hydrogen storage are considered, making…
This work presents a fully physical model of the hydrogen diffusion and trapping kinetics in metals, integrating permeation and thermal desorption within a unified framework. Based on the McNabb and Foster approach, it requires only binding…
The discovery of dynamical models from data represents a crucial step in advancing our understanding of physical systems. Library-based sparse regression has emerged as a powerful method for inferring governing equations directly from…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development…
The dehydrogenation behaviour of a cylindrical Mg metal hydride tank is simulated and examined in the case where the tank is thermally coupled with an operating Solid Oxide Fuel Cell (SOFC) at 7000C. A three-dimensional validated…
In the pursuit of a carbon-neutral future, hydrogen emerges as a pivotal element, serving as a carbon-free energy carrier and feedstock. As efforts to decarbonize sectors such as heating and transportation intensify, understanding and…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Constructing first principles models is a challenging task for nonlinear and complex systems such as a wastewater treatment unit. In recent years, data-driven models are widely used to overcome the complexity. However, they often suffer…
This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% Ru, and 10 wt% CaO supported on…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
Diffusion models provide expressive priors for forecasting trajectories of dynamical systems, but are typically unreliable in the sparse data regime. Physics-informed machine learning (PIML) improves reliability in such settings; however,…
We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…
Streamflow prediction is one of the key challenges in the field of hydrology due to the complex interplay between multiple non-linear physical mechanisms behind streamflow generation. While physics based models are rooted in rich…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
Hydrogen, crucial for the green energy transition, poses a challenge due to its tendency to degrade surrounding wall materials. To harness hydrogen's potential, it is essential to identify materials' parameter(s) that modulate…