National Institute of Fuel-Cell Technology
Department of Mechanical & Aerospace Engineering
West Virginia University

Sub-Micro Scale Modeling

Past Research Team: Smirnov, Ma, Celik, Cooper. Current Research Team: Celik et. al.

  • Dr. Andre Smirnov
    - Nanoscale Modeling
    - Upward integration of nanoscale to multicomponent model
    - ReMoDy - Reactive Molecular Dynamics

  • Dr. Ning Ma
    - Sulpher poisoning and Carbon deposition study
    - Reaction Dynamics Study
    - Other trace element effects
    - Provide microscopic parameters for engineering scale simulations

  • Dr. Ismail Celik
    - Detailed chemical kinetic mechanisms for reactions
    - High performance computings for large scale simulations
    - Validation using experimental data
    - Identification of optimum operating conditions

  • Dr. Bernanrd Cooper

Research Objectives

Electronic Structure (one step deeper in length scale)

  • S-poisoning and C-deposition mechanisms study
    - Study the properties of the valence electrons (charge distribution, charge transfer, band structure, (L-)DOS, etc.) and characteristics of the S/C-Ni bonds (ionic, covalent, etc.)
    - Identify features that relate to S-poisoning or C-deposition
    - Search for possible ways to alterate these features, for example by alloying Ni with other elements, to discourage S-poisoning and/or C-deposition
    - Verification by experiments (project 1)

Atomistic simulations (starting point towards multi-scale simulation scheme)

  • Obtain tight-binding or EAM parameters from ab-initio FP-LMTO calculations
  • Simulate the dynamics of the S-poisoning and C-deposition effects with controlled parameters
  • Identify environmental effects (temperature, impurity density, etc.) on the reaction speed
  • Provide necessary parameters for micro-scale and engineering-scale simulations