Atomic-Scale Simulations of Nano and Bio Structures

Abstract: 

Atomic-Scale Simulations of Nano and Bio Structures

This group's research is in the theoretical and computational aspects of materials science, with emphasis on the mechanical properties, stability, and behavior of distinct nanoscale objects. The prevalent theoretical method employed in the group is molecular dynamics (MD). They use MD for various purposes, including: to investigate a system's behavior at finite temperatures (to study for example stochastic thermal fluctuations that help evaluate the mechanical elastic response, thermally-driven structural transformation, or melting transition); to describe the response of a material to intense ultrafast laser pulses (to explore induced coherent atomic motion, non-thermal structural transition, or disordering); and to determine an optimal structure (i.e., to locate a minima on the multidimensional potential-energy hypersurface). Current research projects include mechanical response of graphene and carbon nanotubes to bending deformations. 

A bibliography of this group’s publications acknowledging MSI is attached.

Group name: 
dumitric
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