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Concurrent and Hierarchical Particle Continuum Bridging: A Journey Through Realistic Molecular Models of Soft Matter

Dienstag,23. Juni 201514:30 Uhr;

MPIP Mainz, Hörsaal

Sprecher:Giuseppe Milano;Dipartimento di Chimica e Biologia, University of Salerno, Italy

Current developments and Coarse-Graining schemes bridging particle and continuum descriptions aimed to achieve models retaining molecular specificity will be described. In particular, descriptions based on a concurrent combination of molecular models and self consistent field theory and hierarchical approaches bridging atomistic models and finite elements methods (FEM) will be described. These approaches allowed to develop models having chemical specificity but at the same time open the possibility to simulate large-scale soft matter systems. Current developments and several applications ranging from biomembranes,[1-3] self-assembled structures [4] to drug delivery [5], polymer melts [6], polymer composites, and gas sensor devices [7] will be described.

[1] A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids, J. Chem. Theory Comp. 2011, 7, 2947.
[2] A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano Validation of a Hybrid MD-SCF Coarse- Grained Model for DPPC in Non-Lamellar Phases, Theor. Chem. Acc. 2012, 131, 1167.
[3] E. Sarukhanyan, A. De Nicola, D. Roccatano, T. Kawakatsu, G. Milano Spontaneous Insertion of Carbon Nanotube Bundles inside Biomembranes: a Hybrid Particle-Field Coarse-Grained Molecular Dynamics Study, Chem. Phys. Lett. 2014, 595.
[4] A. De Nicola, T. Kawakatsu, G. Milano A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures, Macromol. Chem. Phys. 2013, 17, 1940.
[5] A. De Nicola, S. Hezaveh, Y. Zhao, D. Roccatano, T. Kawakatsu, G. Milano Micellar Drug Nanocarriers and Biomembranes: How do they Interact?, Phys. Chem. Chem. Phys. 2014,16, 5093.
[6] A. De Nicola, T. Kawakatsu, G. Milano Generation of Well Relaxed All Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations, J. Chem. Theory Comput. 2014, 10 (12), pp 5651- 5667.
[7] M. Byshkin, F. Buonocore, A. Di Matteo, and G. Milano A Unified Bottom Up Strategy to Model Gas Sensors Based on Conductive Polymers, Sensors and Actuators B 2015, 211, 42.


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