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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. Q., Terrones, M., Ebrahimi, A., Das, S., Redwing, J., Hinkle, C., Momeni, K., Van Duin, A., Crespi, V., 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
1 Citation (Scopus)

Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires

Aral, G., Islam, M. M., Wang, Y. J., Ogata, S. & Van Duin, A. C. T., Apr 28 2019, In : Journal of Applied Physics. 125, 16, 165102.

Research output: Contribution to journalArticle

nanowires
nickel
mechanical properties
oxides
plastic flow
6 Citations (Scopus)

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

Kowalik, M., Ashraf, C., Damirchi, B., Akbarian, D., Rajabpour, S. & Van Duin, A. C. T., Jan 1 2019, In : Journal of Physical Chemistry B.

Research output: Contribution to journalArticle

carbonization
Carbonization
field theory (physics)
Polymers
polymers
1 Citation (Scopus)

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

Peroxides
Polyethylene
Crosslinking
Polyethylenes
Molecular dynamics

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., Aug 2 2019, In : Polymer. 176, p. 135-145 11 p.

Research output: Contribution to journalArticle

Polyimides
Electron beams
Irradiation
X rays
Paramagnetic resonance

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., Jan 1 2019, (Accepted/In press) In : Journal of the European Ceramic Society.

Research output: Contribution to journalArticle

Sintering
Microstructure
Kinetics
Zinc Acetate
Zinc Oxide
1 Citation (Scopus)

Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO 2 /Ge Interfaces

Nayir, N., Van Duin, A. & Erkoc, S., Jan 17 2019, In : Journal of Physical Chemistry C. 123, 2, p. 1208-1218 11 p.

Research output: Contribution to journalArticle

Germanium
field theory (physics)
germanium
interstitials
Oxygen
2 Citations (Scopus)

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

Electrolytes
field theory (physics)
electrolytes
methodology
Water

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

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

Research output: Contribution to journalArticle

Point defects
Silicon Dioxide
point defects
field theory (physics)
silicon dioxide

Effects of water on the mechanical properties of silica glass using molecular dynamics

Mei, H., Yang, Y., van Duin, A. C. T., Sinnott, S. B., Mauro, J. C., Liu, L. & Fu, Z., Oct 1 2019, In : Acta Materialia. 178, p. 36-44 9 p.

Research output: Contribution to journalArticle

Fused silica
Molecular dynamics
Mechanical properties
Water
Silicon Dioxide
1 Citation (Scopus)
Soot
Polycyclic Aromatic Hydrocarbons
soot
polycyclic aromatic hydrocarbons
Nickel

Formation of AlFx Gaseous Phases during High Temperature Etching: A Reactive Force Field Based Molecular Dynamics Study

Liu, Y., Qi, Y., Hu, X. & Van Duin, A., Jul 11 2019, In : Journal of Physical Chemistry C. 123, 27, p. 16823-16835 13 p.

Research output: Contribution to journalArticle

field theory (physics)
Molecular dynamics
Etching
etching
molecular dynamics

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

Nanostructures
Nanocomposites
nanocomposites
Carbon
Geometry
1 Citation (Scopus)

Hydroxide transport and chemical degradation in anion exchange membranes: A combined reactive and non-reactive molecular simulation study

Zhang, W., Dong, D., Bedrov, D. & Van Duin, A., Jan 1 2019, In : Journal of Materials Chemistry A. 7, 10, p. 5442-5452 11 p.

Research output: Contribution to journalArticle

Anions
Ion exchange
Negative ions
Membranes
Degradation
2 Citations (Scopus)

Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: Experiments and ReaxFF simulations

Vashisth, A., Khatri, S., Hahn, S. H., Zhang, W., Van Duin, A. C. T. & Naraghi, M., Apr 21 2019, In : Nanoscale. 11, 15, p. 7447-7456 10 p.

Research output: Contribution to journalArticle

Nanofibers
Polymers
Silicon
Degassing
Experiments

Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

Ganeshan, K., Hossain, M. J. & Van Duin, A., Jan 1 2019, In : Molecular Simulation. 45, 14-15, p. 1265-1272 8 p.

Research output: Contribution to journalArticle

Replica
replicas
Molecular Dynamics
Molecular dynamics
Multiplication

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

Organic Chemicals
Organic chemicals
metalorganic chemical vapor deposition
Chemical vapor deposition
Gases
2 Citations (Scopus)

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

Boron nitride
Nickel
Molecular dynamics
Computer simulation
Nitrogen
11 Citations (Scopus)

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

Ashraf, C., Shabnam, S., Jain, A., Xuan, Y. & Van Duin, A., Jan 1 2019, In : Fuel. 235, p. 194-207 14 p.

Research output: Contribution to journalArticle

Molecular dynamics
Pyrolysis
Toluene
Reaction kinetics
Kinetics
2 Citations (Scopus)

Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Ponomarev, I., Van Duin, A. & Kroll, P., Jun 10 2019, In : Journal of Physical Chemistry C. 123, 27, p. 16804-16812 9 p.

Research output: Contribution to journalArticle

Siloxanes
Inorganic polymers
polysiloxanes
Graphite
Silicon
1 Citation (Scopus)

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

Molecular dynamics
chemistry
Oxygen
molecular dynamics
Polymers
1 Citation (Scopus)

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. & Mathews, J. P., Dec 1 2019, In : Fuel. 257, 116051.

Research output: Contribution to journalArticle

Petroleum coke
Carbon Monoxide
Gasification
Atoms
Pyrolysis
1 Citation (Scopus)

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

Evolutionary algorithms
field theory (physics)
Covariance matrix
optimization
education

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

Huang, H. S., Ai, L. Q., Van Duin, A., Chen, M. & Lü, Y. J., Sep 7 2019, In : Journal of Chemical Physics. 151, 9, 094503.

Research output: Contribution to journalArticle

field theory (physics)
Molecular dynamics
Metals
molecular dynamics
embedded atom method

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. & Mathews, J. P., Sep 19 2019, In : Energy and Fuels. 33, 9, p. 8065-8075 11 p.

Research output: Contribution to journalArticle

Petroleum coke
Desulfurization
Hydrodesulfurization
Gasification
Sulfur
1 Citation (Scopus)

Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations

Khajeh, A., Hu, X., Mohammadtabar, K., Kyung Shin, Y., Van Duin, A., Berkebile, S. & Martini, A., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12886-12893 8 p.

Research output: Contribution to journalArticle

Iron oxides
iron oxides
statistical analysis
Molecular dynamics
Statistical methods
3 Citations (Scopus)
sodium silicates
leaching
Leaching
Silicates
Molecular dynamics

Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase

Wilkinson, C. J., Doss, K., Hahn, S. H., Keilbart, N., Potter, A. R., Smith, N. J., Dabo, I., Van Duin, A., Kim, S. & Mauro, J., Jun 26 2019, In : Journal of Physical Chemistry Letters. 10, 14, p. 3955-3960 6 p.

Research output: Contribution to journalArticle

reactivity
Glass
Water
glass
water
2 Citations (Scopus)

Understanding the influence of defects and surface chemistry on ferroelectric switching: A ReaxFF investigation of BaTiO3

Akbarian, D., Yilmaz, D. E., Cao, Y., Ganesh, P., Dabo, I., Munro, J., Van Ginhoven, R. & Van Duin, A. C. T., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 33, p. 18240-18249 10 p.

Research output: Contribution to journalArticle

Surface chemistry
field theory (physics)
Ferroelectric materials
chemistry
Defects
1 Citation (Scopus)

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

Zhu, J., Gao, Z., Kowalik, M., Joshi, K., Ashraf, C. M., Arefev, M. I., Schwab, Y., Bumgardner, C., Brown, K., Burden, D. E., Zhang, L., Klett, J. W., Zhigilei, L. V., Van Duin, A. C. T. & Li, X., Nov 13 2019, In : ACS Applied Materials and Interfaces. 11, 45, p. 42288-42297 10 p.

Research output: Contribution to journalArticle

Polyacrylonitriles
Carbon fibers
Carbonization
Carbon
Electric vehicles
Surface diffusion
Sintering
Water
Zinc Oxide
Hydroxylation
2018
11 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Polymers
polymers
Polymerization
simulation
Epoxy Compounds
17 Citations (Scopus)

A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

Lotfi, R., Naguib, M., Yilmaz, D., Nanda, J. & Van Duin, A., Jan 1 2018, In : Journal of Materials Chemistry A. 6, 26, p. 12733-12743 11 p.

Research output: Contribution to journalArticle

Oxidants
Oxidation
Air
Heating
Molecules
2 Citations (Scopus)

A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3)

Jonayat, A. S. M., Kramer, A., Bignardi, L., Lacovig, P., Lizzit, S., Van Duin, A. C. T., Batzill, M. & Janik, M. J., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 10, p. 7073-7081 9 p.

Research output: Contribution to journalArticle

Aluminum Oxide
mixed oxides
Oxides
metal oxides
aluminum oxides
10 Citations (Scopus)

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination

Raju, M., Govindaraju, P. B., Van Duin, A. C. T. & Ihme, M., Feb 28 2018, In : Nanoscale. 10, 8, p. 3969-3980 12 p.

Research output: Contribution to journalArticle

Desalination
Membranes
Reverse osmosis
Water
Molecular dynamics
9 Citations (Scopus)

Benchmark of ReaxFF force field for subcritical and supercritical water

Manzano, H., Zhang, W., Raju, M., Dolado, J. S., López-Arbeloa, I. & Van Duin, A. C. T., Jun 21 2018, In : Journal of Chemical Physics. 148, 23, 234503.

Research output: Contribution to journalArticle

field theory (physics)
Water
water
Permittivity
Chemical wastes
8 Citations (Scopus)

Carbon structure and resulting graphitizability upon oxygen evolution

Abrahamson, J. P., Jain, A., Van Duin, A. & Vander Wal, R. L., Aug 1 2018, In : Carbon. 135, p. 171-179 9 p.

Research output: Contribution to journalArticle

Carbonization
Sugar (sucrose)
Carbon
Oxygen
Sucrose
5 Citations (Scopus)

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

Ionic Liquids
Bismuth
Ionic liquids
Electrolytes
Corrosion
7 Citations (Scopus)

Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

Overbury, S. H., Kolesnikov, A. I., Brown, G. M., Zhang, Z., Nair, G. S., Sacci, R. L., Lotfi, R., Van Duin, A. & Naguib, M., Aug 15 2018, In : Journal of the American Chemical Society. 140, 32, p. 10305-10314 10 p.

Research output: Contribution to journalArticle

Titanium carbide
Neutrons
Intercalation
Urea
Inelastic neutron scattering
5 Citations (Scopus)

Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept

Yilmaz, D., Lotfi, R., Ashraf, C., Hong, S. & Van Duin, A., Jun 7 2018, In : Journal of Physical Chemistry C. 122, 22, p. 11911-11917 7 p.

Research output: Contribution to journalArticle

potatoes
Graphite
Graphene
Vacancies
graphene

Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium

Domínguez-Gutiérrez, F. J., Krstić, P. S., Allain, J. P., Bedoya, F., Islam, M. M., Lotfi, R. & Van Duin, A. C. T., May 21 2018, In : Journal of Applied Physics. 123, 19, 195901.

Research output: Contribution to journalArticle

deuterium
boron
lithium
sputtering
carbon
3 Citations (Scopus)

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems

Kański, M., Maciazek, D., Postawa, Z., Ashraf, C. M., Van Duin, A. C. T. & Garrison, B. J., Jan 18 2018, In : Journal of Physical Chemistry Letters. 9, 2, p. 359-363 5 p.

Research output: Contribution to journalArticle

Hydrocarbons
Molecular dynamics
hydrocarbons
Electronegativity
Computer simulation
8 Citations (Scopus)

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

field theory (physics)
Decomposition
decomposition
Sulfur deposits
Copper
3 Citations (Scopus)

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

Solid electrolytes
solid electrolytes
Ionic conductivity
Lithium
ion currents
8 Citations (Scopus)

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

field theory (physics)
Protons
sodium silicates
Sodium
sodium
2 Citations (Scopus)

Discovery of Descriptors for Stable Monolayer Oxide Coatings through Machine Learning

Jonayat, A. S. M., Van Duin, A. & Janik, M. J., Nov 26 2018, In : ACS Applied Energy Materials. 1, 11, p. 6217-6226 10 p.

Research output: Contribution to journalArticle

Oxides
Learning systems
Monolayers
Coatings
Metals