Molecular Modeling Group Department of Chemical Engineering University of South Carolina

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Molecular Modeling GroupDepartment of Chemical
EngineeringUniversity of South Carolina
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Objectives

• Prediction of chemical, physical, thermodynamic,
  and kinetic behavior of systems of technological
  relevance.
• First-principles design of products and/or
  processes.

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Methods

• Ab initio (HF)
• Density Functional Theory (DFT)
• Classical Molecular Dynamics (MD)
• Car-Parrinello MD (ab initio-MD)
• Dynamic Monte Carlo (kinetics)
• Statistical mechanics mean-field models (DFT
  solving for molecular density example
  adsorption lattice-gas model)

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Projects

• Lithium-ion batteries (LIBs)
• Lithium-ion intercalation in carbons (LGM, MD)
• Lithium-ion diffusion in carbons (MD)
• Formation of a solid-electrolyte interphase (SEI)
  at the surface of carbon (or Li) electrodes (DFT,
  MD, CPMD)
• Alternative electrolytes for LIBs (DFT, MD)

Sponsored by NSF, Mitsubishi Chemical
Corporation, AFRL
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Projects (cont.)

• PEM Fuel Cells
• Oxygen reduction on Pt clusters (DFT)
• Oxygen reduction on Pt surfaces (CPMD)
• Characterization of mono and bimetallic
  transition metal nanoclusters (MD)
• Analysis of oxygen adsorption and dissociation on
  bimetallic clusters embedded in a bulk metal
  (DFT-Green function method)
• Kinetics of overall reduction reaction (DMC)

Sponsored by ARO, Department of Energy, NSF
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Projects (cont.)

• Dendrimers as templates for the formation of
  size-controlled transition metal nanocatalysts
  (DFT, MD)
• Sponsored by NSF, project in collaboration with 3
  faculty of ChEmE and 4 Chemistry faculty.
• Polymers confined in clay materials
• Collaboration with Giselle Sandi, ANL

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Projects (cont.)

• Growth of carbon nanotubes over transition metal
  nanocatalysts
• New project, collaboration with Prof. Resasco,
  Chem. Eng., University of Oklahoma
• Use of Cinchonidine as a modifier of Pt surfaces
  for catalysis
• Collaboration with Dr. Williams, ChEmE, USC