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  • Adri Van Duin
2020

Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Atmani, L., Valdenaire, P. L., Pellenq, R. J. M., Bichara, C., Van Damme, H., Van Duin, A. C. T., Ulm, F. J. & Leyssale, J. M., Feb 20 2020, In : Energy and Fuels. 34, 2, p. 1537-1547 11 p.

Research output: Contribution to journalArticle

2016

Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage

Pathak, A. D., Nedea, S., Van Duin, A. C. T., Zondag, H., Rindt, C. & Smeulders, D., Jan 1 2016, In : Physical Chemistry Chemical Physics. 18, 23, p. 15838-15847 10 p.

Research output: Contribution to journalArticle

9 Scopus citations
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

2018

Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF

Vashisth, A., Ashraf, C., Bakis, C. E. & Van Duin, A. C. T., Jan 1 2018, 33rd Technical Conference of the American Society for Composites 2018. DEStech Publications Inc., p. 445-456 12 p. (33rd Technical Conference of the American Society for Composites 2018; vol. 1).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations
2017

Methane Activation at the Pd/CeO2 Interface

Senftle, T. P., Van Duin, A. C. T. & Janik, M. J., Jan 6 2017, In : ACS Catalysis. 7, 1, p. 327-332 6 p.

Research output: Contribution to journalArticle

34 Scopus citations
2016

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

Ostadhossein, A., Kim, S. Y., Cubuk, E. D., Qi, Y. & Van Duin, A. C. T., Apr 7 2016, In : Journal of Physical Chemistry A. 120, 13, p. 2114-2127 14 p.

Research output: Contribution to journalArticle

44 Scopus citations

Metal-nanotube composites as radiation resistant materials

González, R. I., Valencia, F., Mella, J., Van Duin, A. C. T., So, K. P., Li, J., Kiwi, M. & Bringa, E. M., Jul 18 2016, In : Applied Physics Letters. 109, 3, 033108.

Research output: Contribution to journalArticle

5 Scopus citations
2019

ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity

Zhong, Q., Zhang, Y., Shabnam, S., Mao, Q., Xiao, J., van Duin, A. C. T. & Mathews, J. P., Dec 1 2019, In : Fuel. 257, 116051.

Research output: Contribution to journalArticle

1 Scopus citations
2018

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

Vashisth, A., Ashraf, C., Zhang, W., Bakis, C. E. & Van Duin, A. C. T., Aug 16 2018, In : Journal of Physical Chemistry A. 122, 32, p. 6633-6642 10 p.

Research output: Contribution to journalArticle

15 Scopus citations
2016

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

Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., Verstraelen, T., Grama, A. & Van Duin, A. C. T., Mar 4 2016, In : npj Computational Materials. 2, 15011.

Research output: Contribution to journalReview article

389 Scopus citations
2020

Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments

Muraleedharan, M. G., Herz-Thyhsen, R., Dewey, J. C., Kaszuba, J. P. & van Duin, A. C. T., Mar 2020, In : Acta Materialia. 186, p. 564-574 11 p.

Research output: Contribution to journalArticle

2018

Origin, formation and environmental significance of des-A-arborenes in the sediments of an East African crater lake

van Bree, L. G. J., Islam, M. M., Rijpstra, W. I. C., Verschuren, D., van Duin, A. C. T., Sinninghe Damsté, J. S. & de Leeuw, J. W., Nov 2018, In : Organic Geochemistry. 125, p. 95-108 14 p.

Research output: Contribution to journalArticle

1 Scopus citations
2017

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: A ReaxFF molecular dynamics study

Aral, G., Islam, M. M. & Van Duin, A. C. T., Jan 1 2017, In : Physical Chemistry Chemical Physics. 20, 1, p. 284-298 15 p.

Research output: Contribution to journalArticle

7 Scopus citations
2018

Carbon structure and resulting graphitizability upon oxygen evolution

Abrahamson, J. P., Jain, A., van Duin, A. C. T. & Vander Wal, R. L., Aug 2018, In : Carbon. 135, p. 171-179 9 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017

Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface

Min, H., Freeman, E., Zhang, W., Ashraf, C., Allara, D., Van Duin, A. & Tadigadapa, S. A., Jul 25 2017, In : Langmuir. 33, 29, p. 7215-7224 10 p.

Research output: Contribution to journalArticle

4 Scopus citations

Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction

Zhang, C., van Duin, A. C. T., Seo, J. W. & Seveno, D., May 1 2017, In : Carbon. 115, p. 589-599 11 p.

Research output: Contribution to journalArticle

8 Scopus citations
2019

Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries

Ashraf, C., Vashisth, A., Bakis, C. E. & Van Duin, A. C. T., Jun 20 2019, In : Journal of Physical Chemistry C. 123, 24, p. 15145-15156 12 p.

Research output: Contribution to journalArticle

1 Scopus citations
2018

Pyrolysis of fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

Shabnam, S., Ashraf, C., Jain, A., Xuan, Y. & Van Duin, A. C. T., Jan 1 2018.

Research output: Contribution to conferencePaper

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Zhang, W. & Van Duin, A. C. T., Apr 12 2018, In : Journal of Physical Chemistry B. 122, 14, p. 4083-4092 10 p.

Research output: Contribution to journalArticle

20 Scopus citations

Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation

Zhang, Y. R., van Duin, A. C. T. & Luo, K. H., Dec 15 2018, In : Fuel. 234, p. 94-100 7 p.

Research output: Contribution to journalArticle

11 Scopus citations
2017
17 Scopus citations
2019

Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation

Rahnamoun, A., Engelhart, D. P., Humagain, S., Koerner, H., Plis, E., Kennedy, W. J., Cooper, R., Greenbaum, S. G., Hoffmann, R. & van Duin, A. C. T., Aug 2 2019, In : Polymer. 176, p. 135-145 11 p.

Research output: Contribution to journalArticle

4 Scopus citations
2018

Cathodic Corrosion at the Bismuth-Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction

Medina-Ramos, J., Zhang, W., Yoon, K., Bai, P., Chemburkar, A., Tang, W., Atifi, A., Lee, S. S., Fister, T. T., Ingram, B. J., Rosenthal, J., Neurock, M., Van Duin, A. C. T. & Fenter, P., Apr 10 2018, In : Chemistry of Materials. 30, 7, p. 2362-2373 12 p.

Research output: Contribution to journalArticle

7 Scopus citations
2016

Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation

Yoon, K., Rahnamoun, A., Swett, J. L., Iberi, V., Cullen, D. A., Vlassiouk, I. V., Belianinov, A., Jesse, S., Sang, X., Ovchinnikova, O. S., Rondinone, A. J., Unocic, R. R. & Van Duin, A. C. T., Sep 27 2016, In : ACS nano. 10, 9, p. 8376-8384 9 p.

Research output: Contribution to journalArticle

55 Scopus citations
2018

ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion

Zhong, Q., Mao, Q., Xiao, J., van Duin, A. C. T. & Mathews, J. P., Dec 2018, In : Combustion and Flame. 198, p. 146-157 12 p.

Research output: Contribution to journalArticle

9 Scopus citations
2019

Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations

Zhong, Q., Zhang, Y., Shabnam, S., Xiao, J., Van Duin, A. C. T. & Mathews, J. P., Sep 19 2019, In : Energy and Fuels. 33, 9, p. 8065-8075 11 p.

Research output: Contribution to journalArticle

1 Scopus citations
2020

Comparing hydrothermal sintering and cold sintering process: Mechanisms, microstructure, kinetics and chemistry

Ndayishimiye, A., Sengul, M. Y., Bang, S. H., Tsuji, K., Takashima, K., Hérisson de Beauvoir, T., Denux, D., Thibaud, J. M., van Duin, A. C. T., Elissalde, C., Goglio, G. & Randall, C. A., Apr 2020, In : Journal of the European Ceramic Society. 40, 4, p. 1312-1324 13 p.

Research output: Contribution to journalArticle

4 Scopus citations
2016
44 Scopus citations
2017

Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition

Zheng, Y., Hong, S., Psofogiannakis, G., Rayner, G. B., Datta, S., Van Duin, A. C. T. & Engel-Herbert, R., May 10 2017, In : ACS Applied Materials and Interfaces. 9, 18, p. 15848-15856 9 p.

Research output: Contribution to journalArticle

12 Scopus citations
2016
35 Scopus citations
2019

Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System

Nayir, N., Van Duin, A. C. T. & Erkoc, S., May 16 2019, In : Journal of Physical Chemistry A. 123, 19, p. 4303-4313 11 p.

Research output: Contribution to journalArticle

2017

Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers

Osti, N. C., Naguib, M., Ganeshan, K., Shin, Y. K., Ostadhossein, A., Van Duin, A. C. T., Cheng, Y., Daemen, L. L., Gogotsi, Y., Mamontov, E. & Kolesnikov, A. I., Nov 21 2017, In : Physical Review Materials. 1, 6, 065406.

Research output: Contribution to journalArticle

10 Scopus citations
2019

Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2

Xuan, Y., Jain, A., Zafar, S., Lotfi, R., Nayir, N., Wang, Y., Choudhury, T. H., Wright, S., Feraca, J., Rosenbaum, L., Redwing, J. M., Crespi, V. & van Duin, A. C. T., Dec 1 2019, In : Journal of Crystal Growth. 527, 125247.

Research output: Contribution to journalArticle

1 Scopus citations
2018

Development of a ReaxFF Reactive Force Field for NaSiO x/Water Systems and Its Application to Sodium and Proton Self-Diffusion

Hahn, S. H., Rimsza, J., Criscenti, L., Sun, W., Deng, L., Du, J., Liang, T., Sinnott, S. B. & Van Duin, A. C. T., Aug 30 2018, In : Journal of Physical Chemistry C. 122, 34, p. 19613-19624 12 p.

Research output: Contribution to journalArticle

13 Scopus citations

Enabling Computational Design of ZIFs Using ReaxFF

Yang, Y., Kyung Shin, Y., Li, S., Bennett, T. D., Van Duin, A. & Mauro, J., Oct 18 2018, In : Journal of Physical Chemistry B. 122, 41, p. 9616-9624 9 p.

Research output: Contribution to journalArticle

3 Scopus citations
2016

Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO 2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

Wen, J., Ma, T., Zhang, W., Psofogiannakis, G., van Duin, A. C. T., Chen, L., Qian, L., Hu, Y. & Lu, X., Dec 30 2016, In : Applied Surface Science. 390, p. 216-223 8 p.

Research output: Contribution to journalArticle

48 Scopus citations
2017

Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations

Soria, F. A., Zhang, W., Van Duin, A. C. T. & Patrito, E. M., Sep 13 2017, In : ACS Applied Materials and Interfaces. 9, 36, p. 30969-30981 13 p.

Research output: Contribution to journalArticle

9 Scopus citations
2020

Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Deng, L., Urata, S., Takimoto, Y., Miyajima, T., Hahn, S. H., van Duin, A. C. T. & Du, J., Mar 1 2020, In : Journal of the American Ceramic Society. 103, 3, p. 1600-1614 15 p.

Research output: Contribution to journalArticle

3 Scopus citations
2019

ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

Shchygol, G., Yakovlev, A., Trnka, T., Van Duin, A. C. T. & Verstraelen, T., Dec 10 2019, In : Journal of Chemical Theory and Computation. 15, 12, p. 6799-6812 14 p.

Research output: Contribution to journalArticle

2 Scopus citations
2017

Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons

Mao, Q., Ren, Y., Luo, K. H. & Van Duin, A. C. T., Dec 28 2017, In : Journal of Chemical Physics. 147, 24, 244305.

Research output: Contribution to journalArticle

11 Scopus citations

Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

Mao, Q., van Duin, A. C. T. & Luo, K. H., Sep 2017, In : Carbon. 121, p. 380-388 9 p.

Research output: Contribution to journalArticle

49 Scopus citations
2019

How to characterize interfacial load transfer in spiral carbon-based nanostructure-reinforced nanocomposites: is this a geometry-dependent process?

Sharifian, A., Baghani, M., Odegard, G. M., Wu, J., Van Duin, A. C. T. & Baniassadi, M., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 43, p. 23880-23892 13 p.

Research output: Contribution to journalArticle

1 Scopus citations

Development of the ReaxFF Methodology for Electrolyte-Water Systems

Fedkin, M. V., Shin, Y. K., Dasgupta, N., Yeon, J., Zhang, W., Van Duin, D., Van Duin, A. C. T., Mori, K., Fujiwara, A., Machida, M., Nakamura, H. & Okumura, M., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2125-2141 17 p.

Research output: Contribution to journalArticle

4 Scopus citations
2018

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

Yeon, J., Adams, H. L., Junkermeier, C. E., Van Duin, A. C. T., Tysoe, W. T. & Martini, A., Jan 18 2018, In : Journal of Physical Chemistry B. 122, 2, p. 888-896 9 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017
4 Scopus citations
2019

Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides

Akbarian, D., Hamedi, H., Damirchi, B., Yilmaz, D. E., Penrod, K., Woodward, W. H. H., Moore, J., Lanagan, M. T. & van Duin, A. C. T., Nov 21 2019, In : Polymer. 183, 121901.

Research output: Contribution to journalArticle

4 Scopus citations
2016

Mechanical response of all-MoS2 single-layer heterostructures: A ReaxFF investigation

Mortazavi, B., Ostadhossein, A., Rabczuk, T. & Van Duin, A. C. T., Jan 1 2016, In : Physical Chemistry Chemical Physics. 18, 34, p. 23695-23701 7 p.

Research output: Contribution to journalArticle

35 Scopus citations
2018

Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+: xAlxTi2- x(PO4)3 (LATP)

Shin, Y. K., Sengul, M. Y., Jonayat, A. S. M., Lee, W., Gomez, E. D., Randall, C. A. & Van Duin, A. C. T., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 34, p. 22134-22147 14 p.

Research output: Contribution to journalArticle

3 Scopus citations
2019

Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Liu, S., Comer, J., Van Duin, A. C. T., Van Duin, D. M., Liu, B. & Edgar, J. H., Mar 28 2019, In : Nanoscale. 11, 12, p. 5607-5616 10 p.

Research output: Contribution to journalArticle

2 Scopus citations