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Materials Science

D-Index
114
Citations
52200
World Ranking
600
National Ranking
212

Chemistry

D-Index
116
Citations
52952
World Ranking
587
National Ranking
249

Overview

Adri C. T. van Duin is affiliated with Pennsylvania State University in the United States. Their research primarily focuses on materials science and engineering, with significant contributions to subfields including materials chemistry, electrical and electronic engineering, biomedical engineering, atomic and molecular physics, and mechanical engineering.

Their body of work encompasses several key topics within materials science, notably:

  • Graphene research and applications
  • 2D materials and applications
  • MXene and MAX phase materials
  • Advancements in battery materials
  • Fiber-reinforced polymer composites
  • Machine learning in materials science
  • Diamond and carbon-based materials research

They have contributed to a number of frequent publication venues, including:

  • The Journal of Physical Chemistry C
  • arXiv (Cornell University)
  • The Journal of Chemical Physics
  • Physical Chemistry Chemical Physics
  • ACS Nano

Among their recent scholarly papers are:

  • "Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications," 2023, ACS Nano
  • "Effects of interlayer confinement and hydration on capacitive charge storage in birnessite," 2021, Nature Materials
  • "Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy," 2020, Nature Materials
  • "ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites," 2020, ACS Applied Nano Materials
  • "Graphene reinforced carbon fibers," 2020, Science Advances

The researcher collaborates frequently with a set of coauthors, including:

  • Nadire Nayir
  • Yun Kyung Shin
  • Małgorzata Kowalik
  • Joan M. Redwing
  • Qian Mao

Best Publications

  • ReaxFF: A Reactive Force Field for Hydrocarbons

    Adri C. T. van Duin;Siddharth Dasgupta;François Lorant;William A. Goddard

  • ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

    Kimberly Chenoweth;Adri C. T. van Duin;William A. Goddard

  • The ReaxFF reactive force-field: development, applications and future directions

    Thomas P. Senftle;Sungwook Hong;Mahbubul Islam;Sudhir B. Kylasa

  • ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

    Adri C. T. van Duin;Alejandro Strachan;Shannon Stewman;Qingsong Zhang

  • Crenarchaeol: the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota.

    Jaap S Sinninghe Damsté;Stefan Schouten;Ellen C Hopmans;Adri C T van Duin

  • Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX

    Alejandro Strachan;Adri C. T. van Duin;Debashis Chakraborty;Siddharth Dasgupta

  • Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes

    Kevin D. Nielson;Adri C.T. Van Duin;Jonas Oxgaard;Wei Qiao Deng

  • Linearly concatenated cyclobutane lipids form a dense bacterial membrane

    Jaap S. Sinninghe Damsté;Marc Strous;W. Irene C. Rijpstra;Ellen C. Hopmans

  • A reactive molecular dynamics simulation of the silica-water interface

    Joseph C. Fogarty;Hasan Metin Aktulga;Ananth Y. Grama;Adri C. T. van Duin

  • Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field.

    Kimberly Chenoweth;Sam Cheung;Adri C. T. van Duin;William A. Goddard

  • Thermal decomposition of RDX from reactive molecular dynamics

    Alejandro Strachan;Edward M. Kober;Adri C. T. van Duin;Jonas Oxgaard

  • Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

    Vyacheslav S. Bryantsev;Mamadou S. Diallo;Adri C. T. van Duin;William A. Goddard

  • Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

    Fidel Castro-Marcano;Amar M. Kamat;Michael F. Russo;Adri C.T. van Duin

  • Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

    Jonathan E. Mueller;Adri C. T. van Duin;William A. Goddard

  • Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.

    Luzheng Zhang;Sergey V. Zybin;Adri C. T. van Duin;Siddharth Dasgupta

  • Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

    Chowdhury Ashraf;Adri C.T. van Duin

  • Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

    Sang Pil Kim;Adri C.T.Van Duin;Vivek B. Shenoy

  • Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

    Sriram Goverapet Srinivasan;Adri C. T. van Duin;Panchapakesan Ganesh

  • Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties.

    Hegoi Manzano;Sina Moeini;Francis Marinelli;Adri C.T. Van Duin

  • Adhesion and nonwetting-wetting transition in the Al/α-Al 2 O 3 interface

    Qing Zhang;Tahir Çaǧın;Adri van Duin;William A. Goddard

  • Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field

    Markus J. Buehler;Markus J. Buehler;Adri C. T. van Duin;William A. Goddard

Frequent Co-Authors

William A. Goddard
William A. Goddard California Institute of Technology
Michael J. Janik
Michael J. Janik Pennsylvania State University
Kai H. Luo
Kai H. Luo University College London
Erik C. Neyts
Erik C. Neyts University of Antwerp
Dmitry Bedrov
Dmitry Bedrov University of Utah
Sang Soo Han
Sang Soo Han Korea Institute of Science and Technology
Annemie Bogaerts
Annemie Bogaerts University of Antwerp
Vincent H. Crespi
Vincent H. Crespi Pennsylvania State University

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