Related papers: Machine Learning Relationships between Nanoporous …
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automotive applications. Because LIB electrode manufacturing is a…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
Biomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis parameters and structural features on hard…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van der Waals interactions. This interplay between interactions…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…
Supercapacitors are energy storage devices able to deliver electricity with a high power. They consist of porous carbon electrodes in a concentrated electrolyte. Charged is stored by the adsorption of ions at the electrode surface.…
LSCF is a promising candidate for the cathode in SOFCs. Understanding the microstructural characteristics is crucial to its application because they predominately determine the performance and durability of the porous cathodes and hence of…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
Nanoporous carbon-based supercapacitors store electricity through adsorption of ions from the electrolyte at the surface of the electrodes. Room temperature ionic liquids, which show the largest ion concentrations among organic liquid…
Liquid transport through nanopore is central into many applications, from water purification to biosensing or energy harvesting. Ultimately thin nanopores are of major interest in these applications to increase driving potential and reduce…
Fast and inexpensive characterization of materials properties is a key element to discover novel functional materials. In this work, we suggest an approach employing three classes of Bayesian machine learning (ML) models to correlate…