题 目：Multiscale Molecular Simulations of Nanomaterials

报告人： Dr. Giuseppe Milano
Modeling Lab for Nanostructures and Catalysis (MolNaC),
Department of Chemistry，University of Salerno.

Abstract

The understanding of material performances, in particular the connection between chemical structure and properties, needs a description at atomic level of both structure and dynamics. Atomistic models provide very accuratedescriptions and using suitable force fields are potentially able to give consistent information and good reproduction of several macroscopic properties. A computational approach to nanomaterials should involve the study of large size systems (inclusion of interfaces effects) on large timescales. This prevents the use of detailed atomistic models for this kind of systems. Specific coarse-grained models able to keep some molecular specificity can be used in order to save computational time. Several examples of this strategy will be given. Two different approaches will be compared, coarse-grained models based on effective beads (superatoms) parametrized using reference atomistic simulations (Iterative Boltzmann Inversion) and particle-field models based on a hybrid particle continuum description. Several applications of these approaches to nanoparticles and carbon nanotubes polymer composites as well as to micellar systems for drug delivery will be discussed.