Modeling charge transport and interfacial chemistry at the nanoscale
EMSL Project ID
30472
Abstract
Understanding charge transfer, charge transport and molecular transport in nanomaterials and interfaces in solids (such as grain boundaries, interfaces in multilayer materials, and hydrophilic/hydrophobic interfaces in polymer membranes) is a fundamental science need that has to be addressed to advance energy storage, hydrogen storage and electrochemical device technologies. Experimental study of these processes provides a macroscopic understanding, while the microscopic details remain inaccessible due to coupling of multiple mechanisms, transient nature of the phenomena observed, and small time and distance scales associated with the phenomena. Computer simulation starting at the ab initio level is ideally suited for these scales (picoseconds to nanosecond in time and nanometer in length). Simulations can study individual mechanisms in isolation and follow transient processes. The installation of the new supercomputer, Chinook, in EMSL offers an unprecedented opportunity to carry out such transformational computational science, which has previously been precluded by computational cost. Here, we propose ab initio molecular dynamics simulations and classical molecular dynamics using reactive force fields to address two problems:
1) proton transfer and charge transport in ionic liquids proposed as polymer electrolytes for fuel cells and 2) space charge layer formation, defect and impurity clustering and ionic transport in nanolayered or nanograined ceramics for solid oxide fuel cells.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2008-08-20
End Date
2011-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs
Du J, R Devanathan, LR Corrales, and WJ Weber. 2012. "First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs." Computational and Theoretical Chemistry 987(1):62–70. doi:10.1016/j.comptc.2011.03.033
Paramagnetic defects in electron-irradiated yttria-stabilized zirconia: Effect of yttria content
Costantini JM, F Beuneu, SE Morrison-Smith, R Devanathan, and WJ Weber. 2011. "Paramagnetic defects in electron-irradiated yttria-stabilized zirconia: Effect of yttria content." Journal of Applied Physics 110(12):Article No. 123506. doi:10.1063/1.3666062
Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries
Wang Z, Y Zhou, Y Zhang, and F Gao. 2012. "Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries." Journal of Physical Chemistry C 116(3):2271–2277. doi:10.1021/jp208229b
Functionalized graphene nanoroads for quantum well device
Zhou Y, P Yang, Z Wang, HY Xiao, XT Zu, X Sun, MA Khaleel, and F Gao. 2011. "Functionalized Graphene Nanoroads for Quantum Well Device." Applied Physics Letters 98(9):093108. doi:10.1063/1.3560981
Integrated experimental and modeling study of ionic conductivity of scandia-stabilized zirconia thin films
Yu Z, R Devanathan, W Jiang, P Nachimuthu, V Shutthanandan, LV Saraf, CM Wang, SVNT Kuchibhatla, and S Thevuthasan. 2010. "Integrated Experimental and Modeling Study of Ionic Conductivity of Scandia-Stabilized Zirconia Thin Films." Solid State Ionics 181(8-10):367-371. doi:10.1016/j.ssi.2010.01.024
Simulation of collision cascades and thermal spikes in ceramics
Devanathan R, and WJ Weber. 2010. "Simulation of collision cascades and thermal spikes in ceramics." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268(19):2857-2862. doi:10.1016/j.nimb.2010.05.047
First-principles study of defects and phase transition in UO2
Yu J, R Devanathan, and WJ Weber. 2009. "First-principles study of defects and phase transition in UO2." Journal of Physics. Condensed matter 21(43):Art. No. 435401. doi:10.1088/0953-8984/21/43/435401
Energetic recoils in UO2 simulated using five different potentials
Devanathan R, J Yu, and WJ Weber. 2009. "Energetic recoils in UO2 simulated using five different potentials." Journal of Chemical Physics 130(17):Art. No. 174502. doi:10.1063/1.3125967
Unified interatomic potential for zircon, zirconia and silica systems
Yu J, R Devanathan, and WJ Weber. 2009. "Unified Interatomic Potential for Zircon, Zirconia and Silica Systems." Journal of Materials Chemistry 19(23):3923-3930. doi:10.1039/b902767j