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.


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


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


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


  • 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



  • 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