THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
Conjugated polymers are employed in a variety of application areas due to their bright fluorescence and strong biocompatibility. However, understanding the structure of amorphous conjugated polymers on the nanoscale is extremely challenging compared to their related crystalline phases. This work…
Designing molecular materials with very large exciton diffusion lengths would remove some of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of excitons in these materials is still not sufficiently well understood. Here, Samuele Giannini and Wei-Tao Peng from…
Capillary wave spectrum for a liquid slab in equilibrium with its vapour, obtained from the hybrid positivity-preserving scheme and a standard upwind scheme, compared with the theoretical prediction. The small inset shows one of the configurations of the system with the liquid slab at the center and two rough liquid-vapour interfaces.
Accurate prediction of ice nucleation from room temperature water
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…
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…
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…
Pseudocapacitive components allow more charge to be stored by reactions on the surface of electrodes
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…
https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00752e