Beyond Patterns to Mechanisms. Multiscale Molecular Simulations of Nanoparticles/Block Copolymers Self-Assembled Bulk Nanocomposites

0315877 - ÚCHP 2009 RIV US eng C - Konferenční příspěvek (zahraniční konf.)
Pricl, S. - Posocco, P. - Malý, M. - Lísal, Martin - Fermeglia, M.
Beyond Patterns to Mechanisms. Multiscale Molecular Simulations of Nanoparticles/Block Copolymers Self-Assembled Bulk Nanocomposites.
[Víceškálové simulace systému nanočástice/diblokový polymer.]
Conference Proceedings. -: Omnipress, 2008, 404a. ISBN N.
[AIChE Annual Meeting 2008. Philadelphia, PA (US), 16.11.2008-21.11.2008]
Grant CEP: GA AV ČR KAN400720701
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: simulation * nanoparticle * block
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
http://www.aiche.org/Conferences/AnnualMeeting/index.aspx

In this work we focused on the distribution of nanoparticles of different coverage, shape and volume fraction in diverse morphologies of a diblock copolymer by large-scale three-dimensional dissipative particle dynamics (DPD)simulations. As a further aspect of novelty, in the framework of the DPD interaction parameters were derived from lower scale simulations, i.e., atomistic molecular dynamics, according to an original mapping procedure and in the framework of our well-known multiscale computational approach. In order to compare our results with experimental information, we considered a composite system made up by poly(styrene-b-2vinylpiridine) (PS-PVP) and gold nanoparticles.

Disipativní částicová dynamika je použita pro modelování systému nanočástice/diblokový polymer.
Trvalý link: http://hdl.handle.net/11104/0165962