A deep learning method to predict ice formation outperforms human scientists
Accurate prediction of ice nucleation from room temperature water
THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
Category Uncategorised
Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure
Much of the interest in nanomaterials derives from their size-dependent structural and functional properties, including their behavior under pressure. To exploit the relationship between size and behavior under pressure, and thus tailor the properties of functional nanoparticles, a precise understanding…
Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy
Surface-enhanced spectroscopy leverages the extreme enhancement of molecular signals in carefully engineered metallic nanostructures. There is great potential of surface-enhanced infrared absorption, Raman scattering, and vibrational sum-frequency generation for biosensing, security scanning, THz detection, or even remote control of chemical…
A phase field electro-chemo-mechanical formulation for predicting void evolution at the Li-electrolyte interface in all-solid-state batteries
All-solid-state batteries are arguably the most promising development in energy storage technology. However, commercialisation is hindered by the formation of voids and dendrites at the interface between the Li metal anode and the solid electrolyte. In this work, a mechanistic…
Towards a Pseudocapacitive Battery: Benchmarking the Capabilities of Quantized Capacitance for Energy Storage
Pseudocapacitive components allow more charge to be stored by reactions on the surface of electrodes
Computer-simulated precipitation of zirconium hydrides in nuclear reactors
Nuclear fuel pellets are clad by thin zirconium tubes whose structural integrity is of paramount importance. The presence of the water coolant, however, provides hydrogen that reacts with zirconium to produce hydrides. Thermal cycles during normal reactor operations can lead…
Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters
https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00752e
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
https://pubs.acs.org/doi/10.1021/jacs.1c13507
A microstructure image-based numerical model for predicting the fracture toughness of alumina trihydrate (ATH) filled poly(methyl methacrylate) (PMMA) composites
https://www.sciencedirect.com/science/article/pii/S135983682200021X
Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells
https://www.nature.com/articles/s41566-021-00950-4