Nanoscale Materials
Achieving the controlled synthesis of colloidal nanomaterials with selected shapes and sizes is an important goal for a variety of applications that can exploit their unique properties (e.g., optical, catalytic, magnetic, etc.). In the past decade, a number of promising solution-phase synthesis techniques have been developed to fabricate various nanostructures. A deep, fundamental understanding of the phenomena that promote selective growth and assembly in these syntheses would enable tight control of nanostructure morphologies in next-generation techniques.
Our research has focused on understanding interparticle forces and their impact on the aggregation, sintering, and assembly of colloidal nanoparticles. Our recent studies have also targeted the shape-selective synthesis of colloidal nanoparticles. We apply first-principles density-functional theory (DFT), atomic-scale molecular dynamics (MD) simulations and coarse-grained, meso-scale Monte Carlo (MC) simulations to these problems.
This work is supported by the US Department of Energy.
Multi-Scale Theory and Simulation of Shape-Selective Nanocrystal Growth.
K. A. Fichthorn, T. Balankura, and X. Qi, CrystEngComm 18, 5410 (2016).
Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics.
M. Raju, A. C. T. van Duin, and K. A. Fichthorn, Nano Lett. 14, 1836 (2014).
How structure-directing agents control nanocrystal shape: PVP-mediated growth of Ag nanocubes.
X. Qi, T. Balankura, Y. Zhou, and K. A. Fichthorn, Nano Lett. 15, 7711 (2015).