THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen contributions. Hydrogen-assisted fatigue crack growth predictions exhibit an…
Accelerating defect modelling with Machine Learning. Point defects make or break materials’ functionality. They limit the performance of solar cells, control charging and degradation rates in batteries, increase reaction rates in catalysts and can be used as qubits for quantum…
Have you noticed that your phone battery seems to hold less charge than when you first bought it? One key reason is the mechanical fracture of electrode particles inside the lithium-ion battery. Researchers have found that a novel microstructure design,…
This article is part of Virtual Special Issue on Machine Learning in Physical Chemistry (Volume 2). It resulted from a collaborative PhD project by (now Dr) Aleksandra Glowska working with Professor Marc-Olivier Coppens at the UCL Centre for Nature-Inspired Engineering…
Understanding how molecules behave and interact when exposed to light is crucial for studying solar energy, photosynthesis and catalysis. Nonadiabatic molecular dynamics provides a framework for studying these complex processes, where the interplay between electronic and nuclear motion is essential.…
In organic semiconductors, charge carriers may form delocalized or localized quasiparticles depending on molecular properties and environmental effects. Here, it is shown how structural and electrostatic disorder induce localization. DOI: Authors: Ljiljana Stojanović, Jack Coker, Samuele Giannini, Giacomo Londi, Anders…
Hair care formulations like shampoos and conditioners contain a mixture of surfactants and polyelectrolytes to modify different properties. One important target of conditioners is to leave the hair feeling smooth, by reducing friction. In this study, we use non-equilibrium molecular…
Boosting Photocatalysis with 2D Heterostructures. A team led by Azeem Nabi at University of Gujrat (Pakistan) and Devis Di Tommaso (Queen Mary University of London) explored computationally van der Waals heterostructures combining boron arsenide (BAs) and Janus MXY monolayers (M…
This manuscript reports molecular simulations of bolaamphiphiles, elongated molecules with attractive moieties on each end. An initial portion of the manuscript deals with the algorithms developed to obtain the macroscopic behaviour of these fluids from the knowledge of their interactions…
A new fabrication process that could be used to build a quantum computer achieves an almost zero failure rate and has the potential to be scaled up, according to new research from engineers and physicists at UCL. The study, published in Advanced…