Multiscale Modeling
In materials design and engineering there is often a need for fundamental information that spans large scales of time and distances, from the quantum chemical nature of interactions to the macroscopic mechanical and specific properties of the material.  In order to acquire technologically relevant information the most efficient modeling methodology for each time and length scale should be used.  We have developed and extensively applied multiscale modeling paradigm which allows us bridging ab initio quantum chemistry calculations, atomistic and coarse grained molecular simulations, and material point method simulations to explore materials behavior across these scales of interest. In this method it is important to represent the key physics (degrees of freedom) at each level explicitly while maintaining the influence of the other degrees of freedom implicitly through systematic parameterization or mapping.  The mapping of important information between these different techniques is bidirectional and makes it possible to correlate details of chemical specificity at atomistic scale with microscopic thermodynamic, transport, and mechanical properties of materials. 

We have successfully applied this multiscale modeling approach to polymer melts nanocomposites, plastic bonded explosives,  block copolymer micelles, and polymer modified nanoparticles. 

Few representative publications:

1) Borodin, O.; Bedrov, D.; Smith, G.D.; Nairn, J.; Bardenhagen, S.; “Multiscale Modeling of Viscoelastic Properties of Polymer Nanocomposites”, J. Polymer Sci.: Part B: Polymer Phys., 2005, 43, 1005-1013.

2) Bedrov, D.; Ayyagari, C.; Smith, G.D.; “Multiscale Modeling of Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Triblock Copolymer Micelles in Aqueous Solution” J. Chem. Theory & Comput.  2006, 2, 598-606.

3) Bedrov, D.; Smith, G.D.; Li.L.; “A Molecular Dynamics Simulation Study of the Role of Evenly-spaced Poly(ethylene oxide) Tethers on the Aggregation of C60 Fullerenes in Water”, Langmuir, 2005, 21, 5251-5255.

4) Byutner, O. and Smith, G.D.: Prediction of the Linear Viscoelastic Shear Modulus of an Entangled Polybutadiene Melt from Simulation and Theory. Macromolecules 2001, 34, 134-138.

5) Sewell, T.D.; Rasmussen, K.O.; Bedrov, D.; Smith, G.D.; Thompson, R.B. “Bi-directional Mapping Between Self-consistent Field Theory and Molecular Dynamics: Application to Immiscible Homopolymer Melts” J. Chem. Phys. 2007, 127, 144901(1-10).  

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