PSU Mark
Eberly College of Science Mathematics Department

Meeting Details

For more information about this meeting, contact Xiantao Li, Stephanie Zerby, Chun Liu, Fei Wang.

Title:Shape-Selective Growth of Colloidal Nanocrystals: Multi-scale theory and Simulation
Seminar:Computational and Applied Mathematics Colloquium
Speaker:Kristen A. Fichthorn
Abstract:
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. I will discuss our efforts to understand how colloidal nanostructures assume selective shapes during their synthesis. To highlight one of our research directions, I will discuss our efforts to understand the workings of PVP, a structure-directing molecule that facilitates the formation of selective Ag nanoparticle shapes. In these studies, we use first-principles density-functional theory, molecular dynamics (MD) simulations, and continuum theory to predict PVP-induced Ag nanocrystal shapes in the 10-100 nm size range. [1-5] References [1] W. Al-Saidi, H. Feng, and K. A. Fichthorn, “Adsorption of polyvinylpyrrolidone on Ag surfaces: Insight into a structure-directing agent”, Nano Letters, 2012, 12, 997-1001. [2] W. A. Saidi, H. Feng, and K. A. Fichthorn, “The binding of PVP to Ag surfaces: Insight into a structure-directing agent from dispersion-corrected density-functional theory,” J. Phys. Chem. C, 2013, 117, 1163-1171. [3] Y. Zhou, W. A. Saidi, and K. A. Fichthorn, “Comparison of the binding of PVP and PEO to Ag surfaces: Elements of a successful structure-directing agent”, J. Phys. Chem. C, 2013, 117, 11444-11448. [4] Y. Zhou, W. A. Saidi, and K. A. Fichthorn, “A force field for describing the PVP-mediated solution-phase synthesis of shape-selective Ag nanocrystals”, J. Phys. Chem. C, 2014, 118, 3366-3374. [5] X. Qi, T. Balankura, Y. Zhou, and K. A. Fichthorn, “How structure-directing agents control nanocrystal shape: PVP-mediated growth of Ag nanocubes”, Nano Letters 2015, 15, 7711–7717.

Room Reservation Information

Room Number:MB106
Date:02 / 01 / 2016
Time:02:30pm - 03:30pm