Hybrid Model and Application In the Study of Interfacial Properties of Nanocomposites

Tuesday, October 18, 2011: 4:05 PM
L100 J (Minneapolis Convention Center)
Jie Feng and Sadhan C. Jana, Polymer Engineering, The University of Akron, 44325, OH

All-atom model provides accurate results for simulation of large systems, but is time-consuming. Coarse-grained model, on the other hand, accelerates the simulation but loses accuracy in many situations. To alleviate this dilemma, we propose a "concern oriented” hybrid approach (COHA), which achieves a balance between accuracy and simulation time. In this approach, all atom resolution is only kept for the parts that are of utmost importance, while coarse-grained resolution is applied for the rest playing minor roles. The proposed model will be elaborated using a few examples of the binding phenomenon of polymers on the inorganic surfaces in solutions. In these cases, the atomistic details for polymers and surfaces are kept, but the structures of the solvent molecules are coarse-grained. The coarse-grained force field for solvents has been identified via verification with experimental values of physical quantities, such as density and evaporation energy.

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See more of this Session: Composites: Modeling of Composites
See more of this Group/Topical: Materials Engineering and Sciences Division