• 18783 Citations
  • 65 h-Index
1993 …2019
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Fingerprint Dive into the research topics where Adri Van Duin is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 57 Similar Profiles
Molecular dynamics Chemical Compounds
field theory (physics) Physics & Astronomy
molecular dynamics Physics & Astronomy
Computer simulation Chemical Compounds
simulation Physics & Astronomy
Water Chemical Compounds
Oxides Chemical Compounds
Atoms Chemical Compounds

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Research Output 1993 2019

Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

Ashraf, C., Shabnam, S., Xuan, Y. & Van Duin, A., Jan 1 2019, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 161-185 25 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 28).

Research output: Chapter in Book/Report/Conference proceedingChapter

pyrolysis
Molecular dynamics
Pyrolysis
molecular dynamics
continuums

A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing

Gao, Y., Kyung Shin, Y., Martinez, D., Manogharan, G. & Van Duin, A., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 38, p. 21517-21529 13 p.

Research output: Contribution to journalArticle

printing
Binders
Molecular dynamics
Printing
glycols
16 Citations (Scopus)

A roadmap for electronic grade 2D materials

Briggs, N., Subramanian, S., Lin, Z., Li, X., Zhang, X., Zhang, K., Xiao, K., Geohegan, D., Wallace, R., Chen, L., Terrones Maldonado, M., Ebrahimi, S., Das, S., Redwing, J. M., Hinkle, C., Momeni, K., Van Duin, A., Crespi, V. H., Kar, S. & Robinson, J. A., Jan 17 2019, In : 2D Materials. 6, 2, 022001.

Research output: Contribution to journalReview article

Open Access
grade
engineering
electronics
molybdenum disulfides
Tungsten

Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations

Wen, J., Ma, T., Zhang, W., Van Duin, A. C. T., Van Duin, D. M., Hu, Y. & Lu, X., Oct 31 2019, In : Journal of Physical Chemistry C. 123, 43, p. 26467-26474 8 p.

Research output: Contribution to journalArticle

Chemical mechanical polishing
glycine
hydrogen peroxide
polishing
Hydrogen peroxide
1 Citation (Scopus)

Atomistic insights into the dynamics of binary collisions between gaseous molecules and polycyclic aromatic hydrocarbon dimers

Mao, Q., Zhou, J., Luo, K. H. & Van Duin, A. C. T., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 7, p. 3849-3856 8 p.

Research output: Contribution to journalArticle

Open Access
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Dimers
dimers
Molecules