Multiscale Molecular Modelling of Dispersion of Nanoparticles in Polymer Systems of Industrial Interest
Part of the
book series (IUTAMBOOK, volume 13)
Atomistic-based simulations such as molecular mechanics (MM), molecular dynamics (MD), and Monte Carlo-based methods (MC) have come into wide use for material design. Using these atomistic simulation tools, we can analyze molecular structure on the scale of 0.1–10 nm. However, difficulty arises concerning limitations of the time and length scale involved in the simulation, particularly when nanoparticles are involved in the system. Although a possible molecular structure can be simulated by the atom-based simulations, it is less realistic to predict the mesoscopic structure with nanoparticles defined on the scale of 100–1000 nm. For the morphology on these scales, mesoscopic simulations are available as alternatives to atomistic simulations allowing to bridge the gap between atomistic and macroscopic simulations for an effective material design. In this contribution, a hierarchical procedure for bridging the gap between atomistic and macroscopic (FEM) modeling passing through mesoscopic simulations will be presented and applications of systems with nanoparticles will be discussed.
KeywordsMolecular Dynamic Diblock Copolymer Atomistic Simulation Dissipative Particle Dynamic Multiscale Simulation
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
J.C. Charpentier, Chem. Engrg. Sci.
, 4667–4690 (2002).CrossRefGoogle Scholar
S.C. Glotzer, W.P. Paul, Annu. Rev. Mater. Res.
, 401–436 (2002).CrossRefGoogle Scholar
M.P. Allen and D.J. Tildesley, Molecular Simulations of Liquids
, Oxford University Press, Oxford (1987).Google Scholar
J.G.E.M. Fraaije, B.A.C. van Vlimmeren, N.M. Maurits, M. Postma, O.A. Evers, C. Hoffman, P. Altevogt, G. Goldbeck-Wood, J. Chem. Phys.
, 4260–4269 (1997).CrossRefADSGoogle Scholar
R.D. Groot, P.B. Warren, J. Chem. Phys.
, 4423–4435 (1997).CrossRefADSGoogle Scholar
A.A. Gusev, Macromolecules
, 3081–3093 (2001).CrossRefGoogle Scholar
G. Scocchi, P. Posocco, M. Fermeglia, S. Pricl, J. Phys. Chem. B
, 2143–2151 (2007).PubMedCrossRefGoogle Scholar
M. Fermeglia, S. Pricl, Progr. Organic Coatings
, 187–199 (2007).CrossRefGoogle Scholar
J.G.E.M. Fraaije, personal communication (2007).Google Scholar
M. Maly, P. Posocco, S. Pricl, M. Fermeglia, Ind. Engrg. Chem. Res.
, 5023–5038 (2008).CrossRefGoogle Scholar
R. Toth, A. Coslanich, M. Ferrone, M. Fermeglia, S. Pricl, S. Miertus, E. Chiellini, Polymer
, 8075–8083 (2004).CrossRefGoogle Scholar
A. Maiti, J. T. Wescott, G. Goldbeck-Wood, Int. J. Nanotechnology
, 3 (2005).Google Scholar
© Springer Science+Business Media, B.V. 2009