GT70
Symposium: S01 - General Session Poster Presentation
Multiscale Modeling of Polymers: Atoms, Beads and Fields
Milano Giuseppe (1)*
(1) University of Salerno - Salerno - Italy
Current developments and coarse-Graining schemes aimed to achieve models of polymeric materials retaining molecular specificity will be described. To this aim, models combining particle and continuum
representations are proposed. In particular, descriptions based on combination of molecular models and field theory [1,2] or molecular models and finite elements methods (FEM) [3] will
be described. Hybrid models, due to their computational efficiency, are gaining popularity (for
recent reviews [4-6]). The hybrid particle-field technique combines molecular dynamics (MD)
and self consistent field theory (SCF). The main feature of the hybrid MD-SCF method is that
the evaluation of the nonbonded forces between particle pairs is replaced by an evaluation of an external potential dependent on the local density. This framework allows to develop coarse-grained models with chemical specificity but at the same time, using an efficient parallelization scheme,[7] opens the possibility to simulate large-scale soft matter systems.
Current developments and several applications of MD-SCF technique, ranging self-assembled structures[8] to drug delivery [9], polymer melts [10],composites, and gas sensor devices [3] will be described.
References
[1] G. Milano, T. Kawakatsu J. Chem. Phys. 2009, 130, 214106.
[2] G. Milano, T. Kawakatsu J. Chem. Phys. 2010,133, 214102.
[3] M. Byshkin, F. Buonocore, A. Di Matteo, and G. Milano Sensors and Actuators B in press
[4] P. G. Kalatur In Polymer Science: A Comprehensive Reference; Matyjaszewski, K.,Möller, M.,
Eds.; Elsevier: Amsterdam, 2012, p 417.
[5] K. M. Langner, G. J. A. Sevink Soft Matter 2012, 8, 5102.
[6] G. Milano, T. Kawakatsu, A. De Nicola, Physical Biology 2013, 10, 045007.
[7] Y. Zhao, A. De Nicola, T. Kawakatsu, and G. Milano J. Comp. Chem. 2012, 33, 868.
[8] A. De Nicola, T. Kawakatsu, G. Milano Macromol. Chem. Phys. 2013, 17, 1940.
[9] A. De Nicola, S. Hezaveh, Y. Zhao, D. Roccatano, T. Kawakatsu, G. Milano Phys. Chem.
Chem. Phys. 2014,16, 5093.
[10] A. De Nicola, T. Kawakatsu, G. Milano, J. Chem. Theory Comp