Understanding Nanomaterials Interfaces

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In many important applications of nanomaterials, such as nanomaterials-​based nanofluidics, the device performance is influenced by: (i) the electronic propoerties of nanomaterials (atomistic scale), (ii) the molecular ordering and interactions at the interfaces (molecular level), and (iii) the transport phenomena in the bulk phase (macroscopic scale). On the other hand, for 1D (e.g., carbon nanotube) or 2D (e.g., graphene) nanomaterials, due to the fact that one or two of their dimension(s) is infinitely large, it is required to properly utilize modeling methodologies associated with different length scales, so that one can bridge mean-​field and atomistic approaches, in order to precisely describe and predict their behavior.

In our research group, we are interested in developing multiscale methodologies that bridge ab initio calculations, molecular modeling, and continuum models to resolve the interplay between electric potential, molecular self-​assembly, electronic transport, and transport phenomena at nanomaterials interfaces.

Key Publications:

 

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