Forcefields for Atomistic-Scale Simulations: Materials and Applications

1. Introduction to Forcefields.- 2. Forcefields for characterization of metals/metal alloys.- 3. Forcefields for characterization of nuclear materials.- 4. Forcefields and Atomistic insights to study high entropy alloys.- 5. Coarse-grained forcefields for anisotropically interacting particles.- 6. Forcefields for 2D nanomaterials (Graphene and h-BN) and the universal solvent "water".- 7. Reactive forcefield (ReaxFF) for the combustion application.- 8. Reactive forcefield (ReaxFF) for the 2D nanomaterials synthesis.- 9. Forcefields and Modelling of Polymer Coatings and nanocomposites.- 10. Accelerated reactive forcefields for studying nanomaterials and polymers.

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• Química quântica e teórica
• Física atómica e molecular
• Ciência dos materiais
• Nanotecnologia
• Física da estrutura nuclear

Forcefield;Atomistic Simulations;Interatomic Potentials;Molecular Dynamics;Reactive Forcefield;Forcefields for 2D nanomaterials;Coarse-grained Forcefields;Accelerated Reactive Forcefields;computational Biophysics