3 papers
cond-mat.mtrl-sci2026
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
cond-mat.mtrl-sci2026
Partially reactive force field for the UiO-66 metal-organic framework
Akanksha Nawani, Rocio Semino
UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its st…
physics.chem-ph2025
Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics Study
María del Mar Cammarata, R. Martín Negri, Rocio Semino
Additives are essential to enhance or modify the properties of plastics for target applications. However, finding appropriate additives may be challenging, since we lack knowledge…