Directory

 

 
 
General InformationPublicationsResearch Projects

(22) Selected Research Projects

  • November 2013—October 2016, "Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics," (Sponsor: AFOSR).
  • February 2012—September 2016, "Cyber-Enabled Electronic Materials by Design," (Sponsor: US ARL).
  • July 2014—July 2016, "Fluid Interface Reactions, Structures and Transport (FIRST) Center," (Sponsor: DoE EFRC).
  • October 2012—September 2015, "Understanding the Degradation Mechanisms of Nanoelectrodes in Li-ion Batteries: Integrating Multiscale Modeling with in-situ Experimental Studies," (Sponsor: NSF).
  • August 2010—August 2015, "Fundamental Processes in High-Temperature Gas-Surface Interactions," (Sponsor: AFOSR/MURI).
  • June 2012—June 2015, "Development of Accelerated Molecular Dynamics Method for Reactive Force Field (REAXFF) Simulation," (Sponsor: ExxonMobile Cooperation).
  • May 2011—April 2015, "Tightly Coupled Mechanistic Study of Materials in the Extreme Space Environment," (Sponsor: AFOSR).
  • January 2011—December 2014, "Collaborative research: S12-SSI: Development of an integrated molecular dynamics environment for lubrication systems (iMoDELS)," (Sponsor: NSF).
  • September 2010—August 2014, "Collaborative research: experimental and theoretical study of the structure and catalytic activity of metal cluster/metal oxide interface," (Sponsor: NSF).
  • September 2010—June 2014, "Computational capabilities for predictions of interactions at the grain boundary of refractory alloys," (Sponsor: Department of Energy-National Energy Technology Lab).
  • April 2011—April 2014, "Development of ReaxFF potentials for CO2/silica/carbonate/carbon interactions," (Sponsor: DoE/ORNL).
  • January 2011—December 2013, "SBIR Phase II: molecular simulation tools for predicting hypergolicity of energetic ionic liquids," (Sponsor: SBIR from Department of Defense (AFOSR)).
  • January 2012—June 2013, "Development of a ReaxFF reactive force field for Si3N4/SiO2 interface and its interactions with rare earth elements," (Sponsor: Army Research Lab).
  • July 2011—June 2013, "SBIR Phase II: molecular simulation tools for predicting hypergolicity of energetic ionic liquids," (Sponsor: AFOSR).
  • July 2011—June 2013, "SBIR Phase II:Development and validation of a ReaxFF potential for hydrocarbon cracking reactions on Co and Fe-doped aluminosilicate catalysts," (Sponsor: AFOSR).
  • February 2010—March 2013, "Development of a ReaxFF description for iron/iron carbides interactions and applications to the catalytic conversion of hydrocarbons.," (Sponsor: NETL).
  • July 2012—January 2013, "Development of ReaxFF parameters for clay/cation interactions," (Sponsor: JAEA Japan, through SCM Amsterdam).
  • January 2012—November 2012, "Parameterization of ReaxFF for Simulations of the Li-S Rechargeable Battery Components," (Sponsor: US ARL).
  • December 2011—September 2012, "Development of a ReaxFF force field for SiO¬2/Si3N4 interfaces and their interactions with rare earth elements," (Sponsor: US ARL).
  • January 2010—May 2011, "Large-Scale Illinois Coal Model Generation and Pyrolysis/Liquefaction Simulations," (Sponsor: Illinois Department of Commerce and Economic Opportunity).
  • January 2010—September 2010, "Development and validation of a ReaxFF potential for hydrocarbon cracking reactions on Co and Fe-doped aluminosilicate catalysts," (Sponsor: DoD/AFOSR).
  • January 2009—January 2010, "Molecular Simulation Tools for Predicting Hypergolicity of Energetic Ionic Liquids," (Sponsor: DoD/SBIR).
 

About

The Penn State Department of Engineering Science and Mechanics (ESM) is an internationally distinguished department that is recognized for its globally competitive excellence in engineering and scientific accomplishments, research, and educational leadership.

Our Engineering Science program is the official undergraduate honors program of the College of Engineering, attracting the University’s brightest engineering students. We also offer graduate degrees in ESM, engineering mechanics, engineering at the nano-scale, and an integrated undergraduate/graduate program.

Department of Engineering Science and Mechanics

212 Earth and Engineering Sciences Building

The Pennsylvania State University

University Park, PA 16802

Phone: 814-865-4523