210 citations · 212 across the 4 of their papers we have counts for
5 papers
A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries
Chidozie Onwudinanti, Mike Pols, Geert Brocks +4
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it…
Wafer-Scale Lateral Self-assembly of Mosaic Ti3C2Tx (MXene) Monolayer Films
Mehrnaz Mojtabavi, Armin VahidMohammadi, Davoud Hejazi +3
Bottom-up assembly of two-dimensional (2D) materials into macroscale morphologies with emergent properties requires control of the material surroundings, so that energetically favo…
Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force field
Malgorzata Kowalik, Chowdhury Ashraf, Behzad Damirchi +3
During the carbonization process of raw polymer precursors, graphitic structures can evolve. The presence of these graphitic structures affects mechanical properties of the carboni…
Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation
Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein +2
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologie…
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics
Mitchell T. Ong, Osvalds Verners, Erik W. Draeger +3
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates…