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.

A model shows small grey spheres, labeled Oxidizer and Ag (silver), stacked in tight layers with yellow structures, resembling jacks, adhering to the top layer labeled Protective Coating.

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

Image of a super computers with red and white front in a large room.

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., Physics, 1996, Banaras Hindu University, India
  • M.S., Physics, 1991, Banaras Hindu University, India

Research Interests

  • Fate and transport of emerging contaminants
  • Surface modeling and interactions
  • Multifunctional materials modeling
  • Macromolecular modeling
  • Artificial intelligence/Machine learning (AI/ML) in computational chemistry

Dr. Manoj Shukla

Senior Research Physical Scientist and Computational Chemistry Team Leader