Adri C.T. van Duin
 Professor
 Department of Mechanical and Nuclear Engineering
 Pennsylvania State University,
 240 Research East Building,
 University Park PA 16802, USA.
 +1-814-863-6277
 acv13@psu.edu
 

Current Position:Professor,Department of Mechanical and Nuclear Engineering

 

Education:Ph.D.  Delft University of Technology, the Netherlands, 1996

Professional experience

1986-1991Chemistry study at the University of Amsterdam, the Netherlands.
1991-1996PhD-research at the Delft University of Technology, the Netherlands.
1996-1997Research Associate at the University of Newcastle upon Tyne, United Kingdom.
1997-1999Marie Curie Research Fellowship at the University of Newcastle upon Tyne, United Kingdom.
1999-2002Royal Society Fellowship at the University of Newcastle upon Tyne, United Kingdom.
2003-2008Director of Force Field and Simulation Technology at MSC, California Institute of Technology.
2008-CurrentAssociate Professor at the Department of Mechanical and Nuclear Engineering, Pennsylvania State University.

Research interests


Development and application of reactive force fields (ReaxFF).
These developments encompass a wide range of materials, including hydrocarbons, all-carbon materials, nitramines, proteins, semiconductors and transition metals. Fields of application include catalysis, combustrion, ceramics, high-energy- and biomaterials. Substantial experience in multiscale (QM/FF/mesoscale) modeling of diagenesis and non-reactive flow of organic compounds in the subsurface and related geological, environmental, and archaeological applications.


Selected recent publications (from a total of around 70)

2008

1. Chenoweth, K, van Duin, A.C.T. and Goddard, W.A. (2008), A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation, J. Phys. Chem. A 112, 1040-1053.
2. Sanz-Navarro, C.F., Astrand, P., Chen, D., Ronning M., van Duin A.C.T., Jacob T. and Goddard III, W.A. (2008) Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets, Journal of Physical Chemistry A 122, 1392-1402.
3. van Duin, A.C.T., Merinov, B. and Goddard, W.A. (2008) The ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia, Journal of Physical Chemistry A 112, 3133-3140.
4. van Duin, A.C.T., Merinov, B., Han, S.S., Dorso, C. and Goddard, W.A. (2008) ReaxFF Reactive Force Field Study of Grain and Grain Boundary Proton Diffusion in Y-doped BaZrO3, accepted for publication in Journal of Physical Chemistry.

2007

1. Nomora, K., Kalia, R.K., Nakano, A., Vashista, P., van Duin, A.C.T. and Goddard, W.A. (2007) Dynamic transition in the shock structure of an energetic crystal, Physical Review Letters. 99, 148303.

2006

1. Goddard, W., Merinov B., van Duin A., Jacob T., Blanco M., Molinero, V., Jang S.S. and Jang, Y.H. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation 32, 251-268.

2005

1. Chenoweth, K., Cheung, S., van Duin, A.C.T., Goddard, W.A. and Kober, E.M. (2005) Simulations on the thermal decompositions of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field, Journal of the American Chemical Society, 127, 7192-7202.

2003

1. A. Strachan, A.C.T. van Duin, D. Chakraborty, S. Dasgupta and W.A. Goddard III (2003) Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Phys. Rev. Letters 91, 098301.

2001

1. A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard (2001) ReaxFF: a reactive force field for hydrocarbons,  J. Phys. Chem. A 105, 9396-9409.

Synergistic activities

Educational activities.Co-lecturing in a course dedicated to introducing computational chemical tools to experimental chemists. Working with PhD-students and post-doctoral researchers to introduce the concepts of force field optimization and reactive force field simulations. ReaxFF workshops at the Hebrew University (Israel) and at NASA/AMES (USA).

ReaxFF code distribution.Organizes the ReaxFF code distribution to academic users. This has resulted in distribution of the code to over 80 research groups in the USA, Europe and Asia.


Conference activities

Invited talks at the following conferences/workshops:

1998Gordon conference (Organic Geochemistry)
2002CECAM-workshop (bond order potententials)
2003CECAM workshop (simulating chemical complexity)
2004AICHE (reactive potentials)
2005ICCMSE (High-energy materials
2005IPAM-workshop (development of interatomic potentials
2006WCCM (defect catalysis)
2006TMS (fuel cells)
2006Gordon conference (Organic Geochemistry)
2006CECAM-workshop (carbon materials)
2007TMS (stress corrosion cracking)
2007IDECAT Summer school (catalysis)
2007SERMACS meeting (reactive potentials)

Collaborators within the last 48 months

Jaap Sinninghe Damsté ( NIOZ, the Netherlands), Steve Larter ( U. Calgary), Francois Lorant ( IFP, France), Mark Lusk ( Univ. of Colorado), Alejandro Strachan ( Purdue), Ed Kober ( Los Alamos National Lab), Thomas Mattsson ( Sandia National Lab), Aidan Thompson ( Sandia National Lab), Ronnie Kosloff ( Hebrew Univ., Jerusalem), Yehuda Zeiri ( Hebrew Univ., Jerusalem), Per-Olof Astrand ( U. Trondheim), Ioana Cozmuta ( NASA/AMES), Eduardo Bringa ( LLNL), Priya Vashista ( USC), Rajiv Kalia ( USC), Aiichiro Nakano ( USC), Kersti Hermannson ( U. Uppsala), Markus Buehler ( MIT), Michael Ortiz ( Caltech), Kai Nordlund ( U. Helsinki), Ananth Grama ( Purdue), Doug Doren ( U. Delaware), Rutger van Santen ( Eindhoven), Krystyn Van Vliet ( MIT), Ram Devanathan ( PNL), Philippe Sautet ( Lyon), Chris Pickard ( St. Andrews),

Graduate advisors

Prof. J.W. de Leeuw ( Delft University of Technology, the Netherlands), Prof. H. van Bekkum ( Delft University of Technology, the Netherlands), Dr. B. van de Graaf ( Delft University of Technology, the Netherlands),

Postdoctoral advisors

Prof. S.R. Larter ( University of Newcastle upon Tyne, UK, currently U. Calgary), Prof. W.A. Goddard ( California Institute of Technology),

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