THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
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
https://pubs.acs.org/doi/10.1021/jacs.1c13507
https://www.sciencedirect.com/science/article/pii/S135983682200021X
https://www.nature.com/articles/s41566-021-00950-4
https://www.nature.com/articles/s41467-021-26199-7
https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09253
https://pubs.acs.org/doi/10.1021/acsnano.1c08220
The molecular structure of lubricant additives controls not only their adsorption and dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at the macroscale. Here, we show using nonequilibrium molecular dynamics (NEMD) simulations with a reactive force…
https://pubs.acs.org/doi/10.1021/acs.jpcb.1c05546