103 citations · 382 across the 16 of their papers we have counts for
4 papers · 1 filter
Radiation damage effects in amorphous zirconolite
Aaron Diver, Oliver Dicks, Alin Elena +2
We report the results of a large-scale modelling study of radiation damage effects in the nuclear waste form zirconolite. We particularly focus on the effects of radiation damage i…
Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble
Ivan Scivetti, Kakali Sen, Alin M. Elena +1
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemente…
Evolution of amorphous structure under irradiation: zircon case study
A. Diver, O. Dicks, A. M. Elena +2
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state,…
Semantic interoperability based on the European Materials and Modelling Ontology and its ontological paradigm: Mereosemiotics
Martin Thomas Horsch, Silvia Chiacchiera, Björn Schembera +2
The European Materials and Modelling Ontology (EMMO) has recently been advanced in the computational molecular engineering and multiscale modelling communities as a top-level ontol…