Nano tools for macro problems: multiscale molecular ... - SFGP

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• Introduction Outline of talk – Multiscale Molecular Modeling • Mapping procedure – From atomistic simulation to mesoscale – From mesoscale to micro FEM • Applications to materials science – Polymer clay nanocomposites – Self assembly of nanoparticles in block copolymers • Applications to life science – Block copolymers <strong>for</strong> drug delivery • Conclusions InMother 2012 Lyon, 20 April 2012 - 8
From atoms … to beads Molecular Dynamics Dissipative Particle Dynamics ForceField based calculations Soft potentials calculations F i = f (a ii , a ij , …, r c ) • Polymeric materials are modeled by connecting beads by harmonic springs InMother 2012 Lyon, 20 April 2012 - 9
Page 1 and 2: University of Trieste Nano tools fo
Page 3 and 4: Horizon2020 Structure KET InMother
Page 5 and 6: Multiscale Molecular Modeling CHARA
Page 7: Modelling and experiments InMother
Page 11 and 12: Method 1: bead size, chain architec
Page 13 and 14: Method 2: Mapping DPD parameters Si
Page 15: From beads … to micro: fixed grid

Nano tools for macro problems: multiscale molecular ... - SFGP

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