Adrianus van Duin

Adrianus van Duin is a Distinguished University Professor at Pennsylvania State University, holding joint appointments in Mechanical Engineering, Chemical Engineering, Engineering Science and Mechanics, Chemistry, and Materials Science and Engineering. He leads the Materials Computation Center and specializes in developing and applying the ReaxFF reactive force field for simulating chemical and physical interactions in materials and molecules. His work spans catalysis, combustion, nanomaterials, and environmental chemistry. Van Duin has held prestigious fellowships, including the Marie Curie and Royal Society awards, and has contributed over 70 publications. His research integrates computational methods with experimental validation, focusing on applications like fuel cells, corrosion, and energy storage.

Education:

• Ph.D. in Chemistry, Delft University of Technology, Netherlands (1996)
• M.Sc./B.Sc. in Chemistry, University of Amsterdam, Netherlands (1986-1991)

Research Interests:

• ReaxFF development and integration into computational tools like ADF/BAND
• Water/metal oxide interactions and surface catalysis
• Combustion chemistry and reaction mechanism derivation
• Material degradation and corrosion mechanisms
• Environmental applications, including carbon mineralization

Recent Trends in Articles: Recent work emphasizes ReaxFF applications in 2D materials (e.g., graphene, MoS₂), energy systems (hydrogen storage, batteries), and environmental remediation (PFAS removal). Simulations frequently address interfacial chemistry and phase transitions under extreme conditions.

Awards:

• Marie Curie Research Fellowship (1997-1999)
• Royal Society Fellowship (1999-2002)
• Named Distinguished University Professor at Penn State

Grants & Labs: Leads the van Duin Group, collaborating with over 80 academic institutions globally. Active in NSF-funded initiatives and industry partnerships (e.g., SCM, NASA/AMES). Current projects include ReaxFF workshops, code distribution, and experimental-computational synergy in material design.

Labs/Teams: Directs the Materials Computation Center and oversees interdisciplinary collaborations across departments at Penn State.