3 papers
physics.chem-ph2025
GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
Indranil Mal, Milan KoÄÃ, Paolo Nicolini +1
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-…
cond-mat.mtrl-sci2025
Avalanche Dynamics in Stick-Slip Cutting of Molybdenum Disulfide
Pawel Koczanowski, Paolo Nicolini, Hesam Khaksar +1
We have investigated nanoscale wear on multilayered MoS2, the flagship transition metal dichalcogenide, by elastically driving sharp diamond tips under normal loads sufficient to i…
cond-mat.mes-hall2024
The twisting dynamics of large lattice mismatch van der Waals heterostructures
Mengzhou Liao, Andrea Silva, Luojun Du +7
Van der Waals (vdW) homo-/hetero-structures are ideal systems for studying interfacial tribological properties such as structural superlubricity. Previous studies concentrated on t…