The van Duin Lab

The focus of the van Duin Lab is the development and application of reactive force field methods. These methods allow us to simulation physical and chemical interactions in molecules and materials. The main methodology used in our group is the ReaxFF reactive force field, which enables applications to materials and molecules covering the entire periodic table.

Current research focuses in the lab include:

  • ReaxFF integration into ADF/BAND in collaboration with SCM
  • Water/metal oxide interactions
  • Surface catalysis
  • Simulations of combustion chemistry

Contact Information



The Penn State Department of Chemical Engineering, established in 1948, is recognized as one of the largest and most influential chemical engineering departments in the nation.

The department is built upon the fundamentals of academic integrity, innovation in research, and commitment to the advancement of industry.

Department of Chemical Engineering

119 Greenberg Complex

The Pennsylvania State University

University Park, PA 16802-4400

Phone: 814-865-2574