Photo of Adri van Duin

Adri van Duin

Professor

Department(s):

  • Mechanical and Nuclear Engineering
  • Mechanical Engineering
  • Chemical Engineering
  • Engineering Science and Mechanics

240 Research Building East

acv13@psu.edu

814-863-6277

Research Areas:

Energy Systems, Thermal/Fluid Sciences

Interest Areas:

Molecular dynamics simulations on reactive and non-reactive systems; applications to combustion, catalysis and material failure.

 
 

 

Education

  • Doctorandus title - comparable to BS, Chemistry, University of Amsterdam, 1991
  • Ph D, Chemistry, Delft University of Technology, 1996

Publications

Parts of Book

  • Adrianus C van Duin, 2009, Reactive force fields: concepts of ReaxFF, Wiley-VCH, Germany

Journal Articles

  • Donato Fantauzzi, Sandra Krick Calderón, Jonathan E. Mueller, Mathias Grabau, Christian Papp, Hans-Peter Steinrück, Thomas P. Senftle, Adrianus C van Duin and Timo Jacob, 2017, "Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures", Angewandte Chemie International Edition, 56, (10), pp. 2594-2598
  • Chowdhury Ashraf and Adrianus C van Duin, 2017, "Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics", The Journal of Physical Chemistry A, 121, (5), pp. 1051-1068
  • Alireza Ostadhossein, Ali Rahnamoun, Yuanxi Wang, Peng Zhao, Sulin Zhang, Vincent H Crespi and Adrianus C van Duin, 2017, "ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)", The Journal of Physical Chemistry Letters, 8, (3), pp. 631-640
  • Jialin Wen, Tianbao Ma, Weiwei Zhang, Adrianus C van Duin and Xinchun Lu, 2017, "Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field", The Journal of Physical Chemistry A, 121, (3), pp. 587-594
  • Alireza Ostadhossein, Sung-Yup Kim, Yue Qi, Ekin D. Cubuk and Adrianus C van Duin, 2016, "Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of Li-ion batteries: ReaxFF reactive force field modeling", Journal of Physical Chemistry, 120, pp. 2114-2127
  • Kichul Yoon, Alireza Ostadhossein and Adrianus C van Duin, 2016, "Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact", Carbon, 99, pp. 58-64
  • Jejoon Yeon, Adrianus C van Duin and Seong H Kim, 2016, "Effects of water on tribochemical wear of silicon oxide interface: Molecular dynamics (MD) study with reactive force field (ReaxFF)", Langmuir, 32, pp. 1018-1026
  • Mahbub Islam, Chenyu Zou, Adrianus C van Duin and Sumathy Raman, 2016, "Interaction of hydrogen with the iron and iron carbide interfaces: A ReaxFF molecular dynamics study", Phys. Chem. Chem. Phys., 18, pp. 761-771
  • Qian Mao, Adrianus C van Duin and Kai Luo, 2016, "Investigation of methane oxidation by palladium-based catalyst via ReaxFF molecular dynamics simulation", Proceedings of the Combustion Institute, published online
  • David Furman, Faina Dubnikova, Adrianus C van Duin, Yehuda Zeiri and Ronnie Kosloff, 2016, "Reactive force field for liquid hydrazoic acid with applications to detonation chemistry", Journal of Physical Chemistry C, 120
  • Jejoon Yeon and Adrianus C van Duin, 2016, "ReaxFF reactive force field simulations on strain/reactivity relation for silica hydrolysis reactions", Journal of Physical Chemistry C, 120, pp. 305-317
  • Mahdi Golkaram and Adrianus C van Duin, 2016, "Revealing graphene oxide toxicity mechanisms: A reactive molecular dynamics study", Material Discovery, 1, pp. 8
  • Sung-Yup Kim, Alireza Ostadhossein, Adrianus C van Duin, Xingcheng Xia, Huajian Gao and Yue Qi, 2016, "Self-generated concentration and modulus gradients in Al2O3 coating during lithiation protects Si nano-wire electrode", Phys. Chem. Chem. Phys., 18
  • Thomas Senftle, Sungwook Hong, Mahbub Islam, S.B. Kylasa, Yuanxia Zhang, Yun Kyung Shin, Chad Junkermeier, Roman Engel-Herbert, Michael J Janik, Hasan Metin Aktulga, Toon Verstraelen, Ananth Y. Grama and Adrianus C van Duin, 2016, "The ReaxFF reactive force-field: Development, applications, and future directions", Nature Computational Materials, 2, pp. 15011
  • Roghayyeh Lotfi, Adrianus C van Duin, ASM Jonayat, Mousumi M. Biswas and Robert Hempstead, 2016, "A Reactive Force Field Study on the interaction of lubricant with diamond like carbon structures", Journal of Physical Chemistry C, 120, pp. 27443-27451
  • Lili Gai, Yun Kyung Shin, Muralikrishna Raju, Adrianus C van Duin and Sumathy Raman, 2016, "Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical Monte Carlo/reactive molecular dynamics", Journal of Physical Chemistry C, 120, pp. 9780-9793
  • Sungwook Hong and Adrianus C van Duin, 2016, "Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations", Journal of Physical Chemistry C, 120, pp. 9464-9474
  • Kichul Yoon, Ali Rahnamoun, Jacob Swett, Vighter Iberi, Ivan V. Cullen, Ivan V. Vlassiouk, Alex Belianinov, Stephen Jesse, Xiahan Sang, Olga S. Ovchinnikova, Adam J. Rondinone, Raymond R. Unocic and Adrianus C van Duin, 2016, "Atomistic-scale simulations of the defect formation in graphene under noble gas irradiation", ACS Nano, 10, pp. 8376-8384
  • Yun Kyung Shin, Lili Gai, Sumathy Raman and Adrianus C van Duin, 2016, "Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst", Journal of Physical Chemistry A, 120, pp. 8044-8055
  • Naresh C. Osti, Michael Naguib, Alireza Ostadhossein, Yu Xie, Paul C. Kent, Boris Dyatkin, Gernot Rother, William T. Heller, Adrianus C van Duin, Yury Gogotsi, David J. Wesolowski and Eugene Mamontov, 2016, "Effect of Metal Ion Intercalation on the Structure of MXene and Wa-ter Dynamics on its Internal Surfaces", Applied Materials & Interfaces!!!, 8, pp. 8859-8863
  • Gurcan Aral, Yun-Jiang Wang, Ogata Shigenobu and Adrianus C van Duin, 2016, "Effect of Oxidation on Deformation of Iron Nanowires: Insights from Reactive Molecular Dynamics Simulation", Journal of Applied Physics, 120, pp. 135104
  • Mahbub Islam, Grigory Kolesov, Toon Verstraelen, Efthimios Kaxiras and Adrianus C van Duin, 2016, "eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons in ReaxFF Reactive Force Field Simulations", Journal of Chemical Theory and Computation, 12, pp. 3463-3472
  • Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk and Adrianus C van Duin, 2016, "Mechanical response of all-MoS2 single-layer heterostructures: A ReaxFF investigation", Physical Chemistry Chemical Physics, 18, pp. 23695-23701
  • Thomas P. Senftle, Adrianus C van Duin and Michael J Janik, 2016, "Methane Activation at the Pd/CeO2 Interface", ACS Catalysis, published online
  • O. Verners, B.J. Thijsse, M. Wagemaker, Adrianus C van Duin and A. Simone, 2016, "Pressure and salt concentration effects on mechanical and electrochemical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations", Electrochimica Acta, 221, pp. 8
  • Amar Deep Pathak, Silvia V. Nedea, Adrianus C van Duin, David Smeulders, Herbert Zondag and Camilo Rindt, 2016, "Reactive Force Field development for Magnesium chloride hydrates and its application", Physical Chemistry Chemical Physics, 18, pp. 15838-15847
  • J. M. Rimsza, Jejoon Yeon, Adrianus C van Duin and Jincheng Du, 2016, "ReaxFF and ab initio molecular dynamics simulations of water-nanoporous silica interactions", Journal of Physical Chemistry, 120, pp. 24803-24816
  • Mahbub Islam and Adrianus C van Duin, 2016, "Reductive Decomposition Reactions of Ethylene Carbonate via Explicit Electrons: An eReaxFF Molecular Dynamics Study", Journal of Physical Chemistry, published online
  • Jialin Wen, Weiwei Zhang, George Psofogiannakis, Tian-Bao Ma, Xinchun Lu and Adrianus C van Duin, 2016, "Tribochemical wear mechanism at silicon and silica interface in the aqueous environment: ReaxFF molecular dynamics simulation study", Applied Surface Science, 390, pp. 216-223
  • M M Islam, C Zou, Adrianus C van Duin and S Raman, 2015, "Interactions of hydrogen with the iron and iron carbide interfaces: A ReaxFF molecular dynamics study", Phys. Chem. Chem. Phys., 18, (2), pp. 761-71
  • A Rahnamoun and Adrianus C van Duin, 2015, "Study of thermal conductivity of ice clusters after impact deposition on the silica surfaces using the ReaxFF reactive force field", Phys. Chem. Chem. Phys.
  • D. Fantauzzi, J. E. Mueller, L. Sabo, T. Jacob and Adrianus C van Duin, 2015, "Surface buckling and subsurface oxygen: Atomistic insights into the surface oxidation of Pt(111)", Chemphyschem: A European journal of chemical physics and physical chemistry
  • J M Kroes, F Pietrucci, Adrianus C van Duin and W Andreoni, 2015, "Atom vacancies on a carbon nanotube: To what extent can we simulate their effects?", Journal of Chemical Theory and Computation, 11, (7), pp. 3393-400
  • M Raju, P Ganesh, P R Kent and Adrianus C van Duin, 2015, "Reactive force field study of Li/C systems for electrical energy storage", Journal of Chemical Theory and Computation, 11, (5), pp. 2156-66
  • J. L. Achtyl, R. R. Unocic, L. Xu, Y. Cai, M. Raju, W. Zhang, R. L. Sacci, I. V. Vlassiouk, F. F. Pasquale, P. Ganesh, D. J. Wesolowski, S. Dai, Adrianus C van Duin, M. Neurock and F. M. Geiger, 2015, "Aqueous proton transfer across single-layer graphene", Nature Communications, 6, pp. 6539-1, 6539-7
  • A Ostadhossein, E D Cubuk, G A Tritsaris, E Kaxiras, Sulin Zhang and Adrianus C van Duin, 2015, "Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF", Phys. Chem. Chem. Phys., 17, (5), pp. 3832-40
  • D. C. Yue, T. B. Ma, Y. Z. Hu, J. Yeon, Adrianus C van Duin, H. Wang and J. Luo, 2015, "Tribochemical mechanism of amorphous silica asperities in aqueous environment: A reactive molecular dynamics study.", Langmuir: the ACS journal of surfaces and colloids, 31, (4), pp. 1429-36
  • S G Srinivasan, Adrianus C van Duin and P Ganesh, 2015, "Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene.", The Journal of Physical Chemistry A, 119, (4), pp. 571-80
  • M. Ong, O. Verners, E. W. Draeger, Adrianus C van Duin, V. Lordi and J. E. Pask, 2015, "Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics", Journal of Physical Chemistry B, 119, (4), pp. 1535-45
  • C Zou, Y K Shin, Z K Liu, H Z Fang and Adrianus C van Duin, 2015, "Molecular dynamics simulations of the vacancy effect on the nickel self diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field", Acta Materialia, 83, pp. 102-112
  • S. G. Srinivasan, P. Ganesh and Adrianus C van Duin, 2015, "Thermal decomposition of a large fullerene: A molecular dynamics study using the ReaxFF reactive force field", Journal of Physical Chemistry, 119, pp. 571-580
  • A. Ostadhossein, E. D. Cubuk, G. A. Tritsaris, E. Kaxiras, S. Zhang and Adrianus C van Duin, 2015, "On the lithium intercalation in silicon nanowires, reactive molecular dynamics simulation using ReaxFF force field", Phys. Chem. Chem. Phys., 17, pp. 3832-3840
  • O Verners and Adrianus C van Duin, 2015, "Comparative molecular dynamics study of FCC-Ni nanoplate stress corrosion in water", Surface Science, 633, pp. 94-101
  • S. Dumpala, S. R. Broderick, U. Khalilov, E. C. Neyts, Adrianus C van Duin, J. Provine, R. Howe and K. Rajan, 2015, "Integrated atomistic chemical imaging and ReaxFF simulation on silicon oxidation", Applied Physics Letters, 106, pp. 011602
  • M. Yusupov, E. C. Neyts, C. C. Verlackt, A. C.T. van Duin and A. Bogaerts, 2015, "Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species: A reactive molecular dynamics study", Plasma Processes and Polymers, 12, pp. 162-171
  • O. Verners, G. Psofogiannakis and Adrianus C van Duin, 2015, "Comparative molecular dynamics study of FCC-Al hydrogen embrittlement", Corrosion Science
  • F. Tavazza, T. Senftle, C. Zou, C. A. Becker and Adrianus C van Duin, 2015, "Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation", Journal of Physical Chemistry C
  • M. Raju, P. Ganesh, P. R.C. Kent and Adrianus C van Duin, 2015, "A reactive force field study of Li/C systems for electrical energy storage", Journal of Computational and Theoretical Chemistry, 11, pp. 2156-2166
  • Peter Broqvist, Jolla Kullgren, Matthew J. Wolf, Adrianus C van Duin and Kersti Hermansson, 2015, "A ReaxFF force-field for ceria bulk, surfaces and nanoparticles", Journal of Physical Chemistry C, 119, pp. 13598-13609
  • Alireza Ostadhossein, Sung-Yup Kim, Yue Qi, Ekin D. Cubuk and Adrianus C van Duin, 2015, "Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of Li-ion batteries: ReaxFF reactive force field modeling", Journal of Physical Chemistry, submitted for publication
  • C.C. Verlackt, Erik C. Neyts, T. Jacob, D. Fantauzzi, Mahdi Golkaram, Yun Kyung Shin, Adrianus C van Duin and Annemie Bogaerts, 2015, "Atomic scale pathways in DNA oxidation by hydroxyl radicals: A reactive molecular dynamics study for plasma oncology", New Journal of Physics, 17, pp. 103005-1
  • Yun Kyung Shin, Hyunwook Kwak, Alex Vasenkov, Debasis Sengupta and Adrianus C van Duin, 2015, "Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst", ACS Catalysis, 5, pp. 7226-7236
  • Yun Kyung Shin, Hyunwook Kwak, Debasis Sengupta and Adrianus C van Duin, 2015, "Effect of sulfur segregation on grain boundary decohesion in Cr and Cr-oxide", Journal of Applied Physics, in preparation
  • Qian Mao, Adrianus C van Duin and Kai Luo, 2015, "Investigation of methane oxidation by palladium-based catalyst via ReaxFF molecular dynamics simulation", Proceedings of the Combustion Institute, submitted for publication
  • Mitchell Ong, Osvalds Verners, Erik W. Draeger, Adrianus C van Duin, Vincenzo Lordi and John E. Pask, 2015, "Lithium ion solvation and diffusion in bulk organic electrolytes from first principles molecular dynamics", Journal of Physical Chemistry B, 119, pp. 1535-1545
  • Sungwook Hong and Adrianus C van Duin, 2015, "Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field", Journal of Physical Chemistry C, 119, pp. 17876-17886
  • O. Verners, George Psofogiannakis and Adrianus C van Duin, 2015, "Molecular dynamics study of a-Al2O3 fatigue behavior", Computational Materials Science, 103, pp. 38-44
  • Weiwei Zhang and Adrianus C van Duin, 2015, "ReaxFF reactive molecular dynamics simulation of functionalized polyphenylene oxide anion exchange membrane", Journal of Physical Chemistry A, 119, pp. 27727-27736
  • George Psofogiannakis, George McCleery, Eugenio Jaramillo and Adrianus C van Duin, 2015, "ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers", Journal of Physical Chemistry C, 119, pp. 6678-6686
  • George Psofogiannakis and Adrianus C van Duin, 2015, "ReaxFF simulations of hydrogen atom bombardment of Si, Ge, and SiGe alloy surfaces", Surface Science, published online
  • Ali Rahnamoun and Adrianus C van Duin, 2015, "Study of ice cluster-amorphous silica collision in the extreme space environment using the ReaxFF reactive force field molecular dynamics simulation method", Journal of Applied Physics, submitted for publication
  • Ali Rahnamoun and Adrianus C van Duin, 2015, "Study of thermal conductivity of ice clusters after attachment to the silica surfaces using the ReaxFF reactive force field", Phys. Chem. Chem. Phys., accepted for publication with minor revisions
  • Thomas Senftle, Adrianus C van Duin and Michael J Janik, 2015, "The role of site stability in methane activation on PdxCe1-xOd surfaces", ACS Catalysis, published online
  • Da-Chuan Yue, Tian-Bao Ma, Yuan-Zhong Hu, Jejoon Yeon, Adrianus C van Duin, Hui Wang and Jian-Bin Luo, 2015, "Tribochemical mechanism of amorphous silica asperities in aqueous environment: A ReaxFF molecular dynamics study", Langmuir, 31, pp. 1429-1436
  • N Parsons, Deborah Levin, Adrianus C van Duin and T Zhu, 2014, "Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo", The Journal of Chemical Physics, 141, (23), pp. 234307
  • M C Hatzell, M Raju, V J Watson, A G Stack, Adrianus C van Duin and Bruce E Logan, 2014, "Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion", Environmental Science & Technology, 48, (23), pp. 14041-8
  • M Golkaram, Y K Shin and Adrianus C van Duin, 2014, "Reactive molecular dynamics study of the pH-dependent dynamic structure of a-helix", The Journal of Physical Chemistry B, 118, (47), pp. 13498-504
  • Bao Qi Zhang, Adrianus C van Duin and J K Johnson, 2014, "Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures", The Journal of Physical Chemistry B, 118, (41), pp. 12008-16
  • R Addou, T P Senftle, N O'Connor, Michael J Janik, Adrianus C van Duin and M Batzill, 2014, "Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO(2)(011)-2 × 1", ACS Nano, 8, (6), pp. 6321-33
  • F G Sen, A T Alpas, Adrianus C van Duin and Y Qi, 2014, "Oxidation-assisted ductility of aluminium nanowires", Nature Communications, 5, pp. 3959
  • M A Wood, Adrianus C van Duin and A Strachan, 2014, "Coupled thermal and electromagnetic induced decomposition in the molecular explosive aHMX; A reactive molecular dynamics study", The Journal of Physical Chemistry A, 118, (5), pp. 885-95
  • F G Sen, A T Alpas, Adrianus C van Duin and Y Qi, 2014, "Oxidation assisted ductility in aluminum nanowires", Nature Communications, 5, pp. 3959
  • F Castro-Marcano, M F Russo, Adrianus C van Duin and J P Mathews, 2014, "Pyrolysis of a large-scale molecular model for Illinois No. 6 coal using the ReaxFF reactive force field", Journal of Analytical and Applied Pyrolysis, 109, pp. 79-89
  • A Rahnamoun and Adrianus C van Duin, 2014, "Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica and Teflon during atomic oxygen impact using the ReaxFF reactive force field method", Journal of Physical Chemistry, 118, pp. 2780-2787
  • M Yusupov, E C Neyts, P Simon, G R Berdiyorov, R Snoeckx, Adrianus C van Duin and A Bogaerts, 2014, "Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine", Journal of Physics D: Applied Physics, 47
  • K Joshi, G Psofogiannakis, S Raman and Adrianus C van Duin, 2014, "Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite", Phys. Chem. Chem. Phys., 16, pp. 18433-18441
  • M Islam, A Ostadhossein, O Borodin, A T Yeates, W W Tipton, R G Hennig, N Kumar and Adrianus C van Duin, 2014, "ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials", Phys. Chem. Chem. Phys.
  • B V Merinov, Adrianus C van Duin, J E Mueller, Q An and W A Goddard, 2014, "ReaxFF reactive force field modeling of the triple-phase boundary in a solid oxide fuel cell", Journal of Physical Chemistry Letters, 5, pp. 4039-4043
  • M Islam, V S Bryantsev and Adrianus C van Duin, 2014, "ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium sulfur batteries", Journal of the Electrochemical Society, 161, pp. E3009-E3014
  • G R Berdiyorov, M Neek-Amal, F M Peeters and Adrianus C van Duin, 2014, "Stabilized nanosilicene within bilayer graphene", Physical Review B, 89, (024107)
  • R Addou, T Senftle, N O'Connor, M Janik, Adrianus C van Duin and M Batzill, 2014, "The influence of hydroxyls on Pd-atom mobility and clustering on rutile TiO2(011)-2×1", ACS Nano, 8, pp. 6321-6333
  • M C Hatzell, M Raju, V J Watson, A G Stack, Adrianus C van Duin and B E Logan, 2014, "The role of strong acid functional groups on capacitive mixing by double layer expansion", Energy and Environmental Science, 48, pp. 14041-14048
  • W Somers, A Bogaerts, Adrianus C van Duin and E C Neyts, 2014, "Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure", Applied Catalysis B: Environmental, (154-155), pp. 1-8
  • C Zou, S Raman and Adrianus C van Duin, 2014, "Large scale reactive molecular dynamics simulation and kinetic modeling of high temperature pyrolysis of the Gloeocapsomorpha prisca microfossils", Journal of Physical Chemistry, 118, pp. 6302-6315
  • T Botari, E Perim, P AS Autreto, Adrianus C van Duin, R Paupitz and D Galvao, 2014, "Mechanical properties and fracture dynamics of silicene membranes", Phys. Chem. Chem. Phys, 16, pp. 19417-19423
  • M Raju, Adrianus C van Duin and K Fichthorn, 2014, "Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: Reactive molecular dynamics", Nano Letters, 14, pp. 1836-1842
  • N Parsons, D Levin and Adrianus C van Duin, 2014, "Modeling of molecular nitrogen collisions, internal energy relaxation, and dissociation processes for DSMC", Journal of Chemical Physics, 141, pp. 234307
  • M Golkaram, Y K Shin and Adrianus C van Duin, 2014, "A reactive molecular dynamics study of pH dependent alpha helix to random coil transition", Journal of Physical Chemistry B, 118, pp. 13498
  • T Senftle, M Janik and Adrianus C van Duin, 2014, "A ReaxFF investigation of hydride formation in palladium nanoparticles via Monte Carlo and molecular dynamics simulations", Journal of Physical Chemistry C, 118, pp. 4967-4981
  • M A Wood, Adrianus C van Duin and A Strachan, 2014, "Coupled thermal and electromagnetic induced decomposition in the molecular explosive aHMX; A reactive molecular dynamics study", Journal of Physical Chemistry, 118, (5), pp. 885-895
  • T Senftle, Adrianus C van Duin and M Janik, 2014, "Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential", Catalysis Communications, 52, pp. 72-77
  • D Fantauzzi, J Bandlow, L Sabo, J E Mueller, T Jacob and Adrianus C van Duin, 2014, "Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation", Phys. Chem. Chem. Phys., 16, pp. 23118-23133
  • T R Shan, Adrianus C van Duin and A P Thompson, 2014, "Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition", Journal of Physical Chemistry A, 118, pp. 1469-1478
  • S Huygh, A Bogaerts, Adrianus C van Duin and E C Neyts, 2014, "Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide", Computational Materials Science, 95, pp. 579-591
  • S G Srinivasan and Adrianus C van Duin, 2014, "Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study", Carbon, 82, pp. 314-326
  • H Z Fang, S L Shang, Z K Liu, D Alfonso, Y K Shin, C Zou, Adrianus C van Duin, Y K Lei and G F Wang, 2014, "First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques", Journal of Applied Physics, 115, (043501)
  • R Paupitz, C E Junkermeier, Adrianus C van Duin and P Branicio, 2014, "Fullerenes generated from porous structures", Phys. Chem. Chem. Phys., 16, pp. 25515-25522
  • C S Spanjers, T P Senftle, Adrianus C van Duin, A I Frenkel and R M Rioux, 2014, "Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy", Phys. Chem. Chem. Phys.
  • B. Jeon, Q. van Overmeere, Adrianus C van Duin and S. Ramanathan, 2013, "Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects", 15, pp. 1821-1830
  • L. Huang, T. Bandosz, K. Yoshi, Adrianus C van Duin and K. E. Gubbins, 2013, "Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation", Journal of Chemical Physics, 138, pp. 034102
  • F. Castro-Marcano and Adrianus C van Duin, 2013, "Comparison of thermal and catalytic cracking of hydrocarbon fuel from ReaxFF reactive molecular dynamics simulations", Combustion and Flame, 160, pp. 766-775
  • M. Yusupov, A. Bogaerts, R. Snoeckx, Adrianus C van Duin and E. C. Neyts, 2013, "Plasma-induced destruction of a bacterial cell wall components: A reactive molecular dynamics simulation", Journal of Physical Chemistry, 117, pp. 5993-5998
  • T. Yamada, D. K. Phelps and Adrianus C van Duin, 2013, "First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(001) surface", Journal of Computational Chemistry, 34, pp. 1982-1996
  • M. R. Weismiller, M. F. Russo, Adrianus C van Duin and R. A. Yetter, 2013, "Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation", Proceedings of the Combustion Institute, 34, pp. 3489-3497
  • W. Somers, A. Bogaerts, Adrianus C van Duin, S. Huygh, K. M. Bal and E. C. Neyts, 2013, "Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study", Catalysis Today, 211, pp. 131-136
  • S. K. Singh, S. G. Srinivasan, M. Neek-Amal, S. Costamagna, Adrianus C van Duin and F. M. Peeters, 2013, "Thermal properties of fluorinated graphene", Physical Review B, 87, pp. 104114
  • F. G. Sen, Y. Qi, Adrianus C van Duin and A. T. Alpas, 2013, "Native oxide induced softening in Al nanowires", Applied Physics Letters, 102, pp. 051912
  • A. D. Rygg, Adrianus C van Duin and B. A. Craven, 2013, "Calculation of seawater/mucus partition coefficients for underwater olfactory feeding stimulants", PLOS one, 8, (9), pp. e72271
  • N. Parsons, Adrianus C van Duin and D. A. Levin, 2013, "Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X;1A1) in DSMC", Journal of Chemical Physics, 138, pp. 044316
  • E. C. Neyts, K. Ostrikov, Z. J. Han, S. Kumar, Adrianus C van Duin and A. Bogaerts, 2013, "Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment", Physical Review Letters, 110, pp. 065501
  • D. Newsome, D. Sengupta and Adrianus C van Duin, 2013, "High temperature oxidation of SiC based composite: Rate constant calculation from ReaxFF MD simulations: Part II", Journal of Physical Chemistry C, 117, pp. 5014-5027
  • T. Liang, Y. K. Shin, Y.-T. Cheng, D. E. Yilmaz, K. Vishnu, O. Verners, C. Zou, S. R. Phillpot, S. B. Sinnot and Adrianus C van Duin, 2013, "Reactive potentials for advanced atomistic simulations", Annual Review of Materials Science, 43, pp. 109-129
  • A. D. Kulkarni, D. G. Truhlar, S. G. Srinivasan, Adrianus C van Duin, P. Norman and T. E. Schwartzentruber, 2013, "Adsorption of oxygen on a quartz surface: Density functional investigation for the development of a new ReaxFF force field", Journal of Physical Chemistry, 117, pp. 258-269
  • S.-Y. Kim, N. Kumar, P. Persson, J. Sofo, Adrianus C van Duin and J. Kubicki, 2013, "Development of a ReaxFF reactive force field for titanium dioxide/water systems", Langmuir, 29, pp. 7838-7846
  • U. Khalilov, G. Pourtois, A. Bogaerts, Adrianus C van Duin and E. Neyts, 2013, "A new mechanism for oxidation of native silicon oxide", Journal of Physical Chemistry C, 117, pp. 9819-9825
  • U. Khalilov, G. Pourtois, A. Bogaerts, Adrianus C van Duin and E. C. Neyts, 2013, "Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires", Nanoscale, 5, pp. 719-725
  • A. L. Kaledin, Adrianus C van Duin, J. Musaev and C. Hill, 2013, "Parameterization of reactive force field: Dynamics of the [Nb6O19H x](8–x)–Lindqvist polyoxoanion in bulk water", Journal of Physical Chemistry A, 117, (32), pp. 6967-6974
  • I. Jacobs, Adrianus C van Duin, A. W. Klej, M. Kuil, D. M. Tooke, A. L. Spek and J. H. Reek, 2013, "Conformational studies of template-assisted self-assembled molecular capsules and the use of their rhodium complexes in hydroformylation reactions", Catalysis Science and Technology, 3, pp. 1955-1963
  • H. Yang, X. Huang, W. Liang, M. Raju, Adrianus C van Duin and S. Zhang, 2013, "Self-weakening in lithiated graphene electrodes", Chemical Physics Letters, 563, pp. 58-62
  • T. P. Senftle, R. J. Meyer, M. J. Janik and Adrianus C van Duin, 2013, "Development of a ReaxFF potential for Pd/O and application to palladium oxide formation", Journal of Chemical Physics, 139, pp. 044109-1 - 044109-15
  • O. Verners, Y. K. Shin and Adrianus C van Duin, 2013, "Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation", Journal of Applied Physics, 114, pp. 023501
  • M. F. Russo, D. Bedrov, S. Singhai and Adrianus C van Duin, 2013, "Combustion of 1, 5-dinitrobiuret (DNB) in the presence of nitric acid using Reaxff molecular dynamics simulations", Journal of Physical Chemistry A, 117, pp. 9216-9223
  • Adrianus C van Duin, O. Verners and Y. K. Shin, 2013, "Reactive force fields: Concepts of ReaxFF and applications to high-energy materials", International Journal of Energetic Materials and Chemical Propulsion, 12, pp. 95-118
  • H. Yang, X. Huang, W. Liang, M. Raju, M. Terrones, V. H. Crespi, Adrianus C van Duin and S. Zhang, 2013, "Lithiation induced fracture modes in defective carbon nanotubes", Applied Physics Letters, 103, pp. 153901
  • H. Larsson, B. Hartke and Adrianus C van Duin, 2013, "Global optimization of parameters in the reactive force field ReaxFF for SiOH", Journal of Computational Chemistry, 34, pp. 2178-2189
  • A. Gouissem, Adrianus C van Duin and P. Sharma, 2013, "A reactive force field for zirconium and hafnium di-boride", Computational Materials Science, 70, pp. 171-177
  • E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2013, "Formation of single layer graphene on nickel under far from equilibrium high flux conditions", Nanoscale, 5, pp. 7250-7255
  • K. Joshi, S. Raman and Adrianus C van Duin, 2013, "Connectivity-based parallel replica dynamics for chemically reactive systems: From femtoseconds to microseconds", Journal of Physical Chemistry Letters, 4, pp. 3792-3797
  • V. S. Bryantsev, V. Giordani, W. Walker, J. Uddin, Adrianus C van Duin, G. V. Chase and D. Addison, 2013, "Investigation of fluorinated amides for solid-electrolyte interphase stabilization in Li-O2", Journal of Physical Chemistry C, 117, pp. 11977-11988
  • S.-Y. Kim and Adrianus C van Duin, 2013, "Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field", Journal of Physical Chemistry A, 117, pp. 5655-5663
  • S. Monti, A. Corozzi, P. Fristrup, K. Joshi, Y. K. Shin, P. Oelschlager, Adrianus C van Duin and V. Barone, 2013, "Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field", Phys. Chem. Chem. Phys., 15, pp. 15062-15077
  • F. Fan, H. Yang, Adrianus C van Duin, M. Raju, S. Zhang and T. Zhu, 2013, "Mechanical properties of amorphous LixSi alloys: A reactive force field study", Modelling and Simulation in Materials Science and Engineering, 21, pp. 074002
  • D.-C. Yue, T.-B. Ma, Y.-Z. Hu, J. Yeon, Adrianus C van Duin, H. Wang and J.-B. Luo, 2013, "Tribochemistry of phosphoric acid sheared between quartz surfaces: A reactive molecular dynamics study", Journal of Physical Chemistry C, 117, pp. 25604-25614
  • L. Huang, M. Seredych, T. Bandosz, Adrianus C van Duin, X. Lu and K. E. Gubbins, 2013, "Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal", Journal of Chemical Physics, 139, pp. 194707
  • M. Yusupov, E. C. Neyts, P. Simon, G. R. Berdiyorov, R. Snoeckx, Adrianus C van Duin and A. Bogaerts, 2013, "Behavior of reactive oxygen species in a liquid layer of interest for plasma medicine", Journal of Physics D: Applied Physics, 47, pp. 025205-1 - 025205-9
  • K. Joshi and Adrianus C van Duin, 2013, "Molecular dynamics study on the influence of additives on the high temperature structural and acidic properties of ZSM-5 zeolite", Energy and Fuels, pp. 25
  • M. Raju, K. Fichthorn and Adrianus C van Duin, 2013, "Study of reactions at the water/titanium oxide interface using the ReaxFF reactive force field", Journal of Physical Chemistry C, 117, pp. 10558-10572
  • J. Van der Paal, S. Aernouts, Adrianus C van Duin, E. C. Neyts and A. Bogaerts, 2013, "Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: A reactive molecular dynamics investigation for plasma medicine", Journal of Physics D: Applied Physics, 46, pp. pp. 395201
  • C. H. Lee, C. Zou, Adrianus C van Duin and X. Zheng, 2013, "Mechanism study of peel-and-stick process for fabricating flexible/transparent thin-film electronic devices", Scientific Reports, 3, (2917)
  • S. Poovathingal, T. E. Schwartzentruber, S. G. Srinivasan and Adrianus C van Duin, 2013, "Molecular dynamics simulation of highly oriented pyrolytic graphite oxidation by hyperthermal molecular beam", Journal of Physical Chemistry, (117), pp. 2692-2703
  • S.-Y. Kim, Adrianus C van Duin and J. D. Kubicki, 2012, "Simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol and formic acid using a reactive force field", Journal of Materials Research, 28, pp. 513-520
  • H. Manzano, S. Meoini, Adrianus C van Duin, F. Marinelli, F.-J. Ulm and R. Pellenq, 2012, "Development of a ReaxFF reactive force field for calcium oxide and calcium ion interactions with water", Langmuir, 28, pp. 4187-4197
  • H. Manzano, F.-J. Ulm, Adrianus C van Duin, R. Pellenq, F. Marinelli and S. Moeni, 2012, "Water polarization and dissociation in confined nanopores: Mechanism, dipole distribution, and impact on the substrate properties", Journal of the American Chemical Society, 134, pp. 2208-2215
  • H. M. Aktulga, A. Y. Grama, S. A. Pandit and Adrianus C van Duin, 2012, "Reactive molecular dynamics: Numerical methods and algorithmic techniques", SIAM Journal on Scientific Computing, 34, pp. C1-C23
  • A. K. Bharati, A. M. Kamat and Adrianus C van Duin, 2012, "Study of effect of strain on the thermal conductivity of Zinc Oxide using the ReaxFF reactive force field", Computational and Theoretical Chemistry, 987, pp. 71-76
  • M. C. Pitman and Adrianus C van Duin, 2012, "Dynamics of confined reactive water in smectite clay–zeolite composites", Journal of the American Chemical Society, 134, pp. 3042-3053
  • X. Huang, Adrianus C van Duin and S. Zhang, 2012, "Chemomechanics origins of crack kinking in graphene", Physical Review B, 85, pp. 195453/1-195453/6
  • S. Keten, C.-C. Chou, Adrianus C van Duin and M. J. Buehler, 2012, "Tunable nanomechanics of protein disulphide bond begets weakening in reducing and stabilization in oxidizing chemical microenvironments", Journal of the Mechanical Behavior of Biomedical Materials, 5, pp. 32-40
  • F. Castro-Marcano, A. M. Kamat, M. F. Russo, Adrianus C van Duin and J. P. Mathews, 2012, "Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field", Combustion and Flame, 159, pp. 1272-1285
  • Y. K. Shin, T.-R. Shan, T. Liang, M. J. Noordhoek, S. B. Sinnot, Adrianus C van Duin and S. R. Phillpot, 2012, "Variable charge many-body interatomic potentials", MRS review, 37, pp. 504-512
  • C. Zou, Adrianus C van Duin and D. Sorescu, 2012, "Theoretical investigation of hydrogen adsorption and dissociation on iron and iron carbide surfaces using the ReaxFF reactive force field method", Topics in Catalysis, 55, pp. 391-401
  • L. Huang, K. Joshi, Adrianus C van Duin and K. E. Gubbins, 2012, "ReaxFF molecular dynamics simulation of thermal stability of Cu3(BTC)2 metal-organic framework", Physical Chemistry Chemical Physics, 14, pp. 11327-11332
  • S. Kumar, K. L. Joshi, Adrianus C van Duin and M. A. Haque, 2012, "Can amorphization take place in nanoscale interconnects?", Nanotechnology, 23, pp. 095701
  • B. Jeon, C. Ko, Adrianus C van Duin and S. Ramanathan, 2012, "Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations", Surface Science, 606, pp. 516-522
  • A. Vasenkov, D. Newsome, D. Sengupta, O. Verners, M. F. Russo, R. Zaharieva and Adrianus C van Duin, 2012, "Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions", Journal of Applied Physics, 112, pp. 013511
  • E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2012, "Insights in the plasma assisted growth of carbon nanotubes through atomic scale simulations: Effect of electric field", Journal of the American Chemical Society, 134, pp. 1256-1260
  • Y. K. Shin, H. Kwak, C. Zou, A. Vasenkov and Adrianus C van Duin, 2012, "Development of ReaxFF force field for Fe/Al/Ni alloys and the atomistic MD simulations of diffusion and surface segregation", Journal of Physical Chemistry ASAP
  • W. Somers, A. Bogaerts, Adrianus C van Duin and E. C. Neyts, 2012, "Plasma species interacting with nickel surfaces: Towards an atomic scale understanding of plasma-catalysis", Journal of Physical Chemistry C, 116, pp. 21856-21863
  • C. Zou and Adrianus C van Duin, 2012, "ReaxFF application to iron-based Fischer Tropsch-catalysis", Journal of Materials, 64, pp. 1426-1437
  • M. Yusupov, U. Khalilov, E. C. Neyts, R. Snoeckx, Adrianus C van Duin and A. Bogaerts, 2012, "Atomic scale simulations of plasma species interacting with bacteria cell walls", New Journal of Physics, 14, pp. 093043
  • K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta and Adrianus C van Duin, 2012, "Mechanochemistry of nanobubble collapse near silica in water", Applied Physics Letters, 101, pp. 073108/1-073108/4
  • D. Newsome, D. Sengupta, H. Foroutan, M. F. Russo and Adrianus C van Duin, 2012, "Oxidation of silicon carbide by O2 and H2O: A ReaxFF reactive molecular dynamics study: Part I", Journal of Physical Chemistry, 116, pp. 16111-16121
  • S. Monti, Adrianus C van Duin, S.-Y. Kim and V. Barone, 2012, "Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO2: Computational investigations in the gas phase and in solution", Journal of Physical Chemistry, 116, pp. 5141-5150
  • U. Khalilov, G. Pourtois, Adrianus C van Duin and E. C. Neyts, 2012, "Self-limiting oxidation in small diameter Si nanowires", Chemistry of Materials, 24, pp. 2141-2147
  • U. Khalilov, Adrianus C van Duin, G. Pourtois and E. C. Neyts, 2012, "On the c-Si/a-SiO2 Interface in hyperthermal Si oxidation at room temperature", Journal of Physical Chemistry C, 116, pp. 21856-21863
  • U. Khalilov, E. C. Neyts, G. Portois and Adrianus C van Duin, 2012, "Hyperthermal oxidation of Si(100)2x1 surfaces: Effect of growth temperature", Journal of Physical Chemistry, 116, pp. 8649-8656
  • B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2012, "Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media", ACS Applied Materials and Interfaces, 4, pp. 1225-1232
  • P. O. Hubin, D. Jacquemin, L. Leherte, J.-M. Andre, Adrianus C van Duin and D. P. Vercauteren, 2012, "Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction", Theoretical Chemistry Accounts, 131, pp. 1-11
  • R. dos Santos, D. Galvao, P. Autreto, S. Legoas, S. G. Srinivasan and Adrianus C van Duin, 2012, "Graphene to fluorographene and fluorographane: A theoretical study", Nanotechnology, 24, pp. 035706
  • D. Bedrov, G. Smith and Adrianus C van Duin, 2012, "Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: A molecular dynamics simulation study using the ReaxFF", Journal of Physical Chemistry A, 116, pp. 2978-2985
  • O. Assowe, O. Politano, V. Vignal, P. Arnoux, B. Diawara, O. Verners and Adrianus C van Duin, 2012, "Reactive molecular dynamics simulation of the initial oxidation stages of Ni (111) in pure water: Effect of an applied electric field", Journal of Physical Chemistry, 116, pp. 11796-11805
  • O. Rahaman, Adrianus C van Duin, W. A. Goddard III and D. J. Doren, 2011, "Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization", Journal of Physical Chemistry B, 115, pp. 249-261
  • D. Raymand, Adrianus C van Duin, W. A. Goddard, K. Hermansson and D. Spangberg, 2011, "Hydroxylation structure and proton transfer reactivity at the zinc oxide-water interface", Journal of Physical Chemistry C, 115, pp. 8573-8579
  • S.-P. Han, A. Strachan, Adrianus C van Duin and W. A. Goddard, 2011, "Thermal decomposition of condense-phase nitromethane from molecular dynamics using ReaxFF reactive dynamics", Journal of Physical Chemistry B, 115, pp. 6534-6540
  • S. Agrawalla and Adrianus C van Duin, 2011, "Development and application of a ReaxFF reactive force field for hydrogen combustion", Journal of Physical Chemistry A, 115, pp. 960-972
  • J. P. Mathews, Adrianus C van Duin and A. Chaffee, 2011, "The utility of coal molecular models", Fuel Processing Technology, 92, pp. 718-728
  • M. Russo and Adrianus C van Duin, 2011, "Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering", Nuclear Inst. and Methods in Physics Research B, 269, pp. 1549-1554
  • M. Russo, R. Li, M. Mench and Adrianus C van Duin, 2011, "Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field", International Journal of Hydrogen Energy, 36, pp. 5828-5835
  • E. Goken, K. Joshi, M. Russo, Adrianus C van Duin and A. W. Castleman, 2011, "The effect of formic acid addition on water cluster stability and structure", Journal of Physical Chemistry A, 115, pp. 4657-4664
  • E. C. Neyts, U. Khalilov, G. Portois and Adrianus C van Duin, 2011, "Hyperthermal oxygen interacting with silicon surfaces: Adsorption, implantation and damage creation", Journal of Physical Chemistry C, 115, pp. 4818-4823
  • B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2011, "Influence of surface orientation and defects on early stage oxidation and ultrathin oxide growth on pure copper", Philosophical Magazine, 91, pp. 4073-4088
  • N. Rom, S. V. Zybin, Adrianus C van Duin, W. A. Goddard, Y. Zeiri, G. Katz and R. Kosloff, 2011, "Change of mechanism in the decomposition of hot dense liquid nitromethane as a function of density: MD simulations based on REAXFF", Journal of Physical Chemistry A, 115, pp. 10181-10202
  • T. Pan and Adrianus C van Duin, 2011, "Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses", Materials Letters, 65, pp. 3223-3226
  • H.-J. Qian, Adrianus C van Duin, K. Morokuma and S. Irle, 2011, "Reactive molecular dynamics simulation of fullerene combustion synthesis: ReaxFF vs DFTB potentials", Journal of Chemical Theory and Computation, 7, pp. 2040-2048
  • S. G. Srinivasan and Adrianus C van Duin, 2011, "A molecular dynamics based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field", Journal of Physical Chemistry A, 115, pp. 13269-13280
  • T. T. Jarvi, Adrianus C van Duin, K. Nordlund and W. A. Goddard, 2011, "Development of interatomic ReaxFF potentials for Au-S-C-H systems", Journal of Physical Chemistry A, 115, pp. 10315-22
  • B. Jeon, S. Sankaranarayanan, Adrianus C van Duin and S. Ramanathan, 2011, "Atomistic insights into aqueous corrosion of copper", Journal of Chemical Physics, 134, pp. 234706-1-234706-9
  • P. E. Kennedy, B. J. Garrison, M. F. Russo and Adrianus C van Duin, 2011, "Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment", Surface and Interface Analysis, 43, pp. 126-128
  • U. Khalilov, E. C. Neyts, G. Portois and Adrianus C van Duin, 2011, "Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?", Journal of Physical Chemistry C, 115, pp. 24839-24848
  • S. P. Kim, Adrianus C van Duin and V. B. Shenoy, 2011, "Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study", Journal of Power Sources, 196, pp. 8590-8597
  • R. Kumar, Z. Li, Adrianus C van Duin and D. Levin, 2011, "Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of carbon dioxide", Journal of Chemical Physics, 135, pp. 064503
  • E. C. Neyts, Adrianus C van Duin and A. Bogaerts, 2011, "Changing chirality during SWNT growth: A reactive molecular dynamics study", Journal of the American Chemical Society, 133, pp. 17225-17231
  • R. M. Abolfath, Adrianus C van Duin, P. Biswas and T. Brabec, 2011, "Reactive molecular dynamics study on the first steps of DNA-damage by free hydroxyl radicals", Journal of Physical Chemistry A
  • J. D. Gale, P. Ratieri and Adrianus C van Duin, 2011, "A reactive force field for aqueous-calcium carbonate systems", Phys. Chem. Chem. Phys., 13, pp. 16666-16679
  • S S Han, T H Yu, B V Merinov, Adrianus C van Duin, R Yazami and W A Goddard, 2010, "Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations", Chemistry of Materials, 22, pp. 2142-2154
  • M R LaBrosse, K J Johnson, Adrianus C van Duin and W A Goddard, 2010, "Development of Transferable Reactive Force Field for Cobalt", Journal of Physical Chemistry, 114, pp. 5855-5861
  • J Lahiri, A Mayernick, S Morrow, B Koel, Adrianus C van Duin, M Janik and M Batzill, 2010, "Modification of Active Sites on YSZ(111) by Yttria Segregation", Journal of Physical Chemistry C, 114, pp. 5990-5996
  • J E Mueller, Adrianus C van Duin and W A Goddard III, 2010, "Application of the ReaxFF Reactive Force Field to the Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition", Journal of Physical Chemistry C, 114, pp. 5675-5685
  • C F Sanz-Navarro, P O Åstrand, D Chen, M Rønning, Adrianus C van Duin and W A Goddard, 2010, "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers", Journal of Physical Chemistry C, 114, pp. 3522-3530
  • O Rahaman, Adrianus C van Duin, V Bryantsev, J Mueller, S Solares, W A Goddard and D Doren, 2010, "Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride", Journal of Physical Chemistry A,, 114, pp. 3556-3568
  • H P Chen, R K Kalia, E Kaxiras, G Lu, A Nakano, K Nomura, Adrianus C van Duin and P Vashishta, 2010, "Embrittlement of metal by solute segregation-induced amorphization", Phys.Rev.Letters, 104, pp. 155502/1-155502/4
  • L Zhang, S V Zybin, Adrianus C van Duin and W A Goddard, 2010, "Modeling high rate impact sensitivity of perfect RDX and HMX crystals by reaxFF reactive dynamics", J. Energ. Mater., 28, pp. 92-127
  • S V Zybin, W A Goddard III, P Xu, Adrianus C van Duin and A P Thompson, 2010, "Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations", Appl. Phys. Lett., 96, pp. 081918/1-081918/3
  • Adrianus C van Duin, V S Bryantsev, M S Diallo, W A Goddard, O Rahaman, D J Doren, D Raymand and K Hermansson, 2010, "Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases", Journal of Physical Chemistry A, 114, pp. 9507-9514
  • J Quenneville, R S Taylor and Adrianus C van Duin, 2010, "Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces", Journal of Physical Chemistry C, 114, pp. 18894-18902
  • E C Neyts, Y Shibuta, Adrianus C van Duin and A Bogaerts, 2010, "Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations", ACS Nano 4, pp. 6665-6672
  • J E Mueller, Adrianus C van Duin and W A Goddard, 2010, "Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)", J. Phys. Chem. C, 114, pp. 20028-20041
  • A M Kamat, Adrianus C van Duin and A Yakovlev, 2010, "Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 114, pp. 12561-12572
  • K Joshi, Adrianus C van Duin and T Jacob, 2010, "Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces", Journal of Materials Chemistry, 20, pp. 10431-10437
  • S S Han, S H Choi and Adrianus C van Duin, 2010, "Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field", Chem. Commun. (Cambridge, U. K.), 46, pp. 5713-5715
  • W A Goddard III, J E Mueller, K Chenoweth and Adrianus C van Duin, 2010, "ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst", Catal. Today, 157, pp. 71-76
  • J C Fogarty, H M Aktulga, A Y Grama, Adrianus C van Duin and S A Pandit, 2010, "A reactive molecular dynamics simulation of the silica-water interface", J. Chem. Phys., 132, pp. 174704/1-174704/10
  • M Vedadi, A Choubey, K Nomura, R K Kalia, A Nakano, P Vashistah and Adrianus C van Duin, 2010, "Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water", Physical Review Letters, 105, pp. 014503/1-014503/4
  • D. Raymand, Adrianus C van Duin, D. Spangberg and K. Hermansson, 2010, "Water adsorption on stepped ZnO surfaces from MD simulation", Surface Science, 604, pp. 741-752
  • J. Ojwang, S. Chaudhuri, Adrianus C van Duin, G.-J. Kramer, R. A. van Santen, Y. A. Chabal, J.-F. Veyan and W. A. Goddard, 2010, "Multiscale modelling of Interaction of Alane Clusters on Al(111) surfaces: A Reactive Force Field and Infrared Absorption Spectroscopy Approach", Journal of Chemistry and Physics, 132, pp. 084509/1-084509/10
  • A. Mayernick, Adrianus C van Duin and M. Janik, 2010, "A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia", Surface Science, 604, pp. 1438-1444
  • M. Weismiller, Adrianus C van Duin, J. G. Lee and R. Yetter, 2010, "ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion", Journal of Physical Chemistry A, 114, pp. 5485-5492
  • H.-P. Chen, R. K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, Adrianus C van Duin and P. Vashista, 2010, "Embrittlement of metal by solute segregation-induced amorphization", Phys.Rev.Letters, 104, pp. 155502/1-155502/4
  • J. E. Mueller, Adrianus C van Duin and W. A. Goddard III, 2010, "Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition", Journal of Physical Chemistry C, 114, pp. 5675-5685
  • C. F. Sanz-Navarro, P. O. Astrand, D. Chen, M. Ronning, Adrianus C van Duin and W. A. Goddard, 2010, "Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers", Journal of Physical Chemistry C, 114, pp. 3522-3530
  • L. Zhang, S. V. Zybin, Adrianus C van Duin and W. A. Goddard, 2010, "Modeling high rate impact sensitivity of perfect RDX and HMX crystals by reaxFF reactive dynamics", J. Energ. Mater., 28, pp. 92-127
  • Adrianus C van Duin, V. S. Bryantsev, M. S. Diallo, W. A. Goddard, O. Rahaman, D. J. Doren, D. Raymand and K. Hermansson, 2010, "Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases", Journal of Physical Chemistry A, 114, pp. 9507-9514
  • J. Quenneville, R. S. Taylor and Adrianus C van Duin, 2010, "Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces.", Journal of Physical Chemistry C, 114, pp. 18894-18902
  • E. C. Neyts, Y. Shibuta, Adrianus C van Duin and A. Bogaerts, 2010, "Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations", ACS Nano, 4, pp. 6665-6672
  • A. M. Kamat, Adrianus C van Duin and A. Yakovlev, 2010, "Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 114, pp. 12561-12572
  • K. Joshi, Adrianus C van Duin and T. Jacob, 2010, "Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces", Journal of Materials Chemistry, 20, pp. 10431-10437
  • J. C. Fogarty, H. M. Aktulga, A. Y. Grama, Adrianus C van Duin and S. A. Pandit, 2010, "A reactive molecular dynamics simulation of the silica-water interface", J. Chem. Phys., 132, pp. 174704/1-174704/10
  • M. Vedadi, A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, P. Vashista and Adrianus C van Duin, 2010, "Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water", Physical Review Letters, 105, pp. 014503/1-014503/4
  • D Raymand, Adrianus C van Duin, D Spangberg and K Hermansson, 2010, "Water adsorption on stepped ZnO surfaces from MD simulation", Surface Science, 604, pp. 741-752
  • J Ojwang, S Chaudhuri, Adrianus C van Duin, G J Kramer, R A van Santen, Y A Chabal, J F Veyan and W A Goddard, 2010, "Multiscale modelling of Interaction of Alane Clusters on Al(111) surfaces: A Reactive Force Field and Infrared Absorption Spectroscopy Approach", Journal of Chemistry and Physics, 132, pp. 084509/1-084509/10
  • M Weismiller, Adrianus C van Duin, J G Lee and R Yetter, 2010, "ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion", Journal of Physical Chemistry A, 114, pp. 5485-5492
  • L Zhang, Adrianus C van Duin, S Zybin and W A Goddard, 2009, "Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field", Journal of Physical Chemistry A, 113, pp. 10770-10778
  • J Kua, C Rowena, K Daly, M Tomlin, Adrianus C van Duin and A L Rheingold, 2009, "Self-Assembly of SbCl3 and 1,4-dioxane: A Cubic Structure Connected by Very Weak Forces", Journal of Physical Chemistry A, 113
  • L Zhang, S Zybin, Adrianus C van Duin, S Dasgupta, W A Goddard and E Kober, 2009, "Carbon Cluster Formation during Thermal Decomposition of HMX and TATB High Explosives from ReaxFF Reactive Molecular Dynamics Simulations", Journal of Physical Chemistry A, 113, pp. 10619-10640
  • K Chenoweth, Adrianus C van Duin and W A Goddard, 2009, "The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst", Angewandte Chemie, International Edition, 48, pp. 7630-7634
  • J GO Ojwang, R van Santen, G Kramer, Adrianus C van Duin and W A Goddard, 2009, "Parameterization of a Reactive Force Field for Aluminium Hydrides", Journal of Chemistry and Physics, 131, pp. 044501
  • E Salmon, Adrianus C van Duin, F Lorant, P M Marquaire and W A Goddard, 2009, "Thermal Decomposition Process in Algaenan Race L. Part 2: Molecular Dynamics Simulations using the ReaxFF Reactive Force Field", Organic Geochemistry, 04, pp. 416-427
  • J Mueller, Adrianus C van Duin and W A Goddard, 2009, "Structures, Energetics, and Reaction Barriers for CHx bound to the Nickel (111) Surface", Journal of Physical Chemistry C, 113, pp. 20290-20306
  • D Jiang, Adrianus C van Duin, W A Goddard III and S Dai, 2009, "Simulating the Initial Stage of Phenolic-resin Carbonization via the Reactive Force Field", Journal of Physical Chemistry A, 113, pp. 6891-6894
  • K. Chenoweth, Adrianus C van Duin, S. Dasgupta and W. A. Goddard III, 2009, "Initiation mechanisms and kinetics for pyrolysis and combustion of JP-10 hydrocarbon jet fuel", Journal of Physical Chemistry A, 113, pp. 1740-1746
  • N Ning, F Calvo, Adrianus C van Duin, D J Wales and H Vach, 2009, "Spontaneous Self-assembly of Silica Nanocages into Inorganic Framework Materials", Journal of Physical Chemistry C, 113, pp. 518-523
  • V Bryantsev, M Diallo, Adrianus C van Duin and W A Goddard, 2009, "Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters", Journal of Chemical Theory and Computation, 5, pp. 1016-1026
  • K Chenoweth, Adrianus C van Duin, S Dasgupta and W A Goddard III, 2009, "Initiation mechanisms and kinetics for pyrolysis and combustion of JP-10 hydrocarbon jet fuel", Journal of Physical Chemistry A, 113, pp. 1740-1746
  • D Raymand, T Edvinsson, D Spangberg, Adrianus C van Duin and K Hermansson, 2008, "Water adorption beyond monolayer coverage on ZnO surfaces and nanoclusters", 7044
  • W A Goddard, K Chenoweth, S Pudar, Adrianus C van Duin and M J Cheng, 2008, "Structures, mechanisms and kinetics of selective ammoxidation and oxidation of propane over Multi-metal oxide catalysts", Topics in Catalysis, 50, pp. 2-18
  • J GO Ojwang, R van Santen, G J Kramer, Adrianus C van Duin and W A Goddard III, 2008, "Predictions on Melting, Crystallization and Local Atomic Arrangements of Aluminium Clusters using a Reactive Force Field", Journal of Chemistry and Physics, 129, pp. 244506
  • K Chenoweth, Adrianus C van Duin and W A Goddard, 2008, "A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation", J. Phys. Chem. A, 112, pp. 1040-1053
  • C F Sanz-Navarro, P F Astrand, D Chen, M Ronning, Adrianus C van Duin, J E Mueller and W A Goddard, 2008, "Molecular dynamics simulations of carbon-supported Ni-clusters using the Reax reactive force field", Journal of Physical Chemistry C, 112, pp. 12663-12668
  • Adrianus C van Duin, B Merinov and W A Goddard, 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, pp. 3133-3140
  • Adrianus C van Duin, B Merinov, S S Han, C Dorso and W A Goddard, 2008, "ReaxFF Reactive Force Field Study of Grain and Grain Boundary Proton Diffusion in Y-doped BaZrO3", Journal of Physical Chemistry, 112, pp. 11414-11422
  • C F Sanz-Navarro, P Astrand, D Chen, M Ronning, Adrianus C van Duin, T Jacob and W A Goddard III, 2008, "Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets", Journal of Physical Chemistry A, 122, pp. 1392-1402
  • D Raymand, Adrianus C van Duin, M Baudin and K Hermannson, 2008, "A reactive force field (ReaxFF) for Zinc Oxide", Surface Science, 602, pp. 1020-1031
  • R Zhu, F Janetzko, Y Zhang, Adrianus C van Duin, W A Goddard and D R Salahub, 2008, "Characterization of the Active Site of Yeast RNA Polymerase II by DFT and ReaxFF Calculations", Theoretical Chemical Accounts, 120, pp. 479-489
  • J GO Ojwang, R van Santen, G J Kramer, Adrianus C van Duin and W A Goddard, 2008, "Modeling the sorption dynamics of NaH using a reactive force field", J. Chem. Phys, 128, pp. 164714
  • A Nakano, R K Kalia, K Nomura, A Sharma, P Vashista, F Shimojo, Adrianus C van Duin, W A Goddard, R Biswas, D Srivastava and L H Yang, 2008, "De Novo Ultrascale Atomistic Simulations on high-end parallel supercomputers", International Journal for High Performance Computing Applications, 22, pp. 113-128
  • V S Bryantsev, M S Diallo, Adrianus C van Duin and W A Goddard, 2008, "The hydration of copper(II): new insights from density functional theory and the COSMO solvation model", Journal of Physical Chemistry A, 112, pp. 9104-9112
  • K Chenoweth, Adrianus C van Duin, P Persson, M J Cheng, J Oxgaard and W A Goddard, 2008, "Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts", J. Phys. Chem. C, 112, pp. 14645-14654
  • Adrianus C van Duin, B. Merinov and W. A. Goddard, 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, pp. 3133-3140
  • A Mayernick, Adrianus C van Duin and M Janik, , "A ReaxFF Reactive Monte Carlo Study of Surface Enrichment and Step Structure on Yttria-Stabilized Zirconia", Surface Science, 604, pp. 1438-1444
  • E Salmon, Adrianus C van Duin, F Lorant, P F Marquaire and W A Goddard, , "Early Maturation Processes in Coal. Part 2: Reactive Dynamics Simulations using the ReaxFF Reactive Force Field on Morwell Brown Coal Structures", Organic Geochemistry, 40, pp. 1195-2009
  • M. R. Weismiller, C. Junkermeier, M. Russo, M. Salazar, D. Bedrov and Adrianus C van Duin, , "ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion", Modelling and Simulation in Materials Science and Engineering, 23

Conference Proceedings

  • A Bharati and Adrianus C van Duin, 2010, "Analysis of thermal transport in zinc oxide nanowires using molecular-dynamics simulations with the Reaxff reactive force-field"
  • A. Bharati and Adrianus C van Duin, 2010, "Analysis of thermal transport in zinc oxide nanowires using molecular-dynamics simulations with the Reaxff reactive force-field", Proceedings of the International Heat Transfer Conference

Manuscripts

  • F G Sen, A T Alpas, Adrianus C van Duin and Y Qi, , "Oxidation assisted ductility in aluminum nanowires", Nature Communications

Research Projects

  • February 2012 - January 2022, "MSME Collaborative Research Alliance," (Sponsor: Utah, University of).
  • January 2017 - June 2020, "Development, validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics.," (Sponsor: AFOSR).
  • October 2016 - July 2020, "MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-enabled Science and Education at Penn State," (Sponsor: NSF).
  • May 2016 - April 2019, "Fundamental mechanisms for mechanochemical behaviors of glass surfaces – an integrated experimental and computational approach," (Sponsor: NSF).
  • September 2014 - October 2019, "NRT-DESE: Computational Materials Education and Training - Bridging ab initio Methods and Applications (COMET)," (Sponsor: NSF).
  • September 2015 - October 2018, "Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts," (Sponsor: NSF).
  • January 2016 - December 2017, "Evaluation and extension of the ReaxFF reactive force field method for applications to dielectric oxides and their multimaterial interfaces," (Sponsor: Air Force Research Laboratory).
  • January 2015 - December 2017, "Mechanics of Ripplocation-Mediated Defect Rearrangement in 2D Layered Crystals," (Sponsor: NSF).
  • November 2013 - October 2016, "Validation and application of the ReaxFF reactive force field to hydrocarbon oxidation kinetics," (Sponsor: AFOSR).
  • July 2014 - July 2016, "Fluid Interface Reactions, Structures and Transport (FIRST) Center," (Sponsor: DoE EFRC).
  • October 2012 - September 2015, "Development of ReaxFF potentials for CO2/silica/carbonate/carbon interac??ons," (Sponsor: Battelle - Oak Ridge National Laboratory).
  • May 2015 - October 2015, "STTR Phase I Topic MDA14-T004: Measurement of Remaining Effective Stabilizer in Solid Propellant," (Sponsor: US Dept. of the Air Force).
  • September 2013 - March 2014, "Development and application of ReaxFF-based simulation tools for alkaline dissolution from clay materials," (Sponsor: SCM Amsterdam).
  • April 2011 - April 2014, "Development of ReaxFF potentials for CO2/silica/carbonate/carbon interactions," (Sponsor: DoE/ORNL).
  • July 2012 - June 2013, "Hybrid Reactive Lattice/ReaxFF Molecular Modeling Examination of the Oxidative Hydrothermal Dissolution of Illinois Coal," (Sponsor: Illinois Clean Coal Institute).
  • 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).

Honors and Awards

  • Penn State Engineering Alumni Society Outstanding Research Award, PSEAS, April 2012
  • University Research Fellowship, British Royal Society, August 2000 - August 2002
  • Marie Curie Fellowship, European Union, October 1999 - October 2000

Service

Service to Penn State:

  • Member, ME faculty search committee - Emerging areas, August 2014 - December 2099
  • Chairperson, ME-300 Caucus leader, August 2013 - December 2099
  • Member, Penn State, Search committee for ICS Director, June 2016 - December 2016
  • Member, Combustion faculty search committee, August 2013 - May 2014
  • Chairperson, Cyberscience faculty search committee, August 2012 - May 2013
  • Member, Seminar committee, August 2012 - April 2013
  • Member, Graduate Studies and Research Committee, August 2010 - May 2013
  • Member, Faculty search committee, November 2011 - May 2012
  • Member, ICS, Coordinating Committee, August 2016
  • Co-Chairperson, RCCI, High-Performance computing, January 2016
  • Director, Director of the Materials Computation Center, Materials Research Instituture, August 2015

Service to External Organizations:

  • , January 2014 - December 2014
 


 

About

The Department of Mechanical and Nuclear Engineering at Penn State is one of the nation’s largest and most successful engineering departments. We serve more than 1,000 undergraduate students and more than 330 graduate students

We offer B.S. degrees in mechanical engineering and nuclear engineering as well as resident (M.S., Ph.D.) and online (M.S., M.Eng.) graduate degrees in nuclear engineering and mechanical engineering. MNE's strength is in offering hands-on experience in highly relevant research areas, such as energy, homeland security, biomedical devices, and transportation systems.

Department of Mechanical and Nuclear Engineering

137 Reber Building

The Pennsylvania State University

University Park, PA 16802-4400

Phone: 814-865-2519