Argonne National Laboratory Center for Nanoscale Materials U.S. Department of Energy

Colloquium Series

The Center for Nanoscale Materials holds a regular biweekly colloquium on alternate Wednesday afternoons at 4:00 p.m. in Bldg. 440, Room A105/106. The goal of the series is to provide a forum for topical multidisciplinary talks in areas of interest to the CNM and also to offer a mechanism for fostering interactions with potential facility users. Refreshments will be served at 3:45.

Date TItle
August 27, 2014

"Multiparadigm Computational Approaches In Analysis and Design of Energy Harvesting and Storage Materials," Tahir Cagin, Texas A&M University, hosted by Alper Kinaci

Abstract: Based on various levels of theory, we use different computational paradigms to analyze and assess the efficiency and utility of different materials and materials systems in both three-dimensional bulk and lower-dimensional nanostructures. We employ initio quantum chemistry, density functional theory (DFT), molecular mechanics, molecular dynamics, and molecular dynamics simulations, as well as engineering level methods to determine relevant properties (both static and dynamic) and relevant coupling coefficients for energy conversion to assess the figure of merit. In this talk, we present this multiparadigm approach as it is applied to thermoelectrics, piezoelectrics, and H-storage materials.

For thermoelectrics, we determine properties such as: Seebeck coefficient, electronic conductivity, and thermal conductivity of materials to assess their feasibility in cooling and power generation applications. The efficiency for both applications of thermoelectric materials is slowly increasing function of the figure of merit, which is a function of these particular transport properties. We will present the underlying theory and computational approaches used in determining these properties and discuss applications for bulk and low-dimensional nanostructured materials. Examples include Bi2Te3, Sb2Te3, and their superlattices; pure-SrTiO3, doped-SrTiO3 and SrTiO3-based perovskite alloys; various ternary and quaternary alloys; and one- and two-dimensional nanostructures such as carbon and BN nanotubes, and graphene and nano-ribbons.

For piezo-electrics, using ab initio DFT and polarizable-charge transfer interaction potentials in molecular dynamics simulations, we determine the piezoelectric coefficients as well as variation of polarization as a function of chemical constitution and nanostructure in ABO3 ceramics.

For H-Storage applications we use molecular dynamics and Grand Canonical Monte Carlo simulations to assess storage capacity of MOFs and CNT-based scaffolds.

Sept. 10, 2014 Akif Tezcan, University of California, San Diego, hosted by Chris Fry
Sept. 24, 2014 Reuven Gordon, University of Victoria, hosted by Jeff Guest
Nov. 5, 2014 Wenbin Lin, University of Chicago, hosted by Yugang Sun

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