Computational Modeling

Our leading edge computational modeling capabilities are a powerful solution that allows researchers to clarify and augment knowledge gained from experimental data to produce the most comprehensive picture of the ultimate fate of nanomaterials in the environment. State-of-the-science quantum chemical and molecular dynamics approaches are used to predict the properties of nanoparticles that drive their ultimate transport, fate and toxicity.

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Molecular dynamics models predict the interaction of silver nanoparticle coatings with environmental matrices

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ERDC’s high performance computing facility enables fast computations using state of the art facilities

Capabilities

  • Atomic Force Microscopy
  • Raman Microscopy
  • High Performance
    Computing Platform

Education

  • Ph.D. Virginia Tech, Blacksburg, VA, 1995, Geochemistry
  • M.S. Purdue University, West Lafayette, IN, 1985, Geochemistry
  • B.A. Case Western Reserve University, Cleveland, OH, 1982, Chemistry

Research Projects

  • Interactions of munitions constituents and emerging contaminants with simple surfaces
  • Reactivity of nanoparticle surfaces and understanding the role of coatings
  • Delineation of degradation pathways for contaminants
  • Interactions of proteins/enzymes with environmental matrices

Frances Hill

Computational Chemist

Publications

Education

  • Ph.D. in Chemistry, Jackson State University, Jackson, MS , 2008
  • M.S. in Chemistry, Dnepropetrovsk National University, Ukraine, 2002

Research Projects

  • Adsorption and surface chemistry of munitions constituents and emerging contaminants
  • Structure and properties of bio/nano interfaces
  • Protein Modeling and Bioinformatics
  • High performance computing

Alex Isayev

Research Chemist