Materials Computation Center

Postal address
United States

Organization profile

Research Interests

Adri Van Duin, PhD
- Mechanical Engineering - Distinguished Professor
- Institute of Energy and the Environment (IEE)
- Materials Research Institute (MRI)
- Materials Computation Center - Director
Person: Academic
19932024

41149 Citations
99 h-index
530 Article
45 Conference contribution
15 Review article
11 Paper
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Adsorption of CO₂ by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
Yang, Y., Shin, Y. K., Ooe, H., Hasegawa, U., Yamane, S., Yamada, H., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Mar 28 2024, In: Journal of Physical Chemistry C. 128, 12, p. 5257-5270 14 p.
Research output: Contribution to journal › Article › peer-review
Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review
Zhu, J., Gao, Z., Mao, Q., Gao, Y., Li, Y., Zhang, X., Gao, Q., Jiang, M., Lee, S. & van Duin, A. C. T., Dec 2024, In: Progress in Materials Science. 146, 101329.
Research output: Contribution to journal › Review article › peer-review

1 Scopus citations
A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts
Arkoub, H., Dwivedi, S., van Duin, A. C. T. & Jin, M., May 15 2024, In: Applied Surface Science. 655, 159627.
Research output: Contribution to journal › Article › peer-review

Open Access
Computationally guided synthesis of carbon coated mesoporous silica materials
Dasgupta, N., Mao, Q. & van Duin, A. C. T., Mar 2024, In: Carbon. 221, 118891.
Research output: Contribution to journal › Article › peer-review

2 Scopus citations
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling
Zhang, Y., Liu, X., van Duin, A. C. T., Lu, X. & Meijer, E. J., Mar 7 2024, In: Journal of Chemical Physics. 160, 9, 094103.
Research output: Contribution to journal › Article › peer-review
Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase
Talkhoncheh, M. K., Ghods, H., Doosthosseini, M., Silberberg, J., Kyprianou, I. & van Duin, A. C. T., Apr 25 2024, In: Journal of Physical Chemistry C. 128, 16, p. 6538-6550 13 p.
Research output: Contribution to journal › Article › peer-review

2 Scopus citations
Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM
Boebinger, M. G., Yilmaz, D., Ghosh, A., Misra, S., Mathis, T. S., Kalinin, S. V., Jesse, S., Gogotsi, Y., van Duin, A. C. T. & Unocic, R. R., 2024, (Accepted/In press) In: Small Methods.
Research output: Contribution to journal › Article › peer-review
eReaxFF force field development for BaZr_0.8Y_0.2O_3-δ solid oxide electrolysis cells applications
Hossain, M. J., Gaikwad, P., Shin, Y. K., Schulze, J. A., Penrod, K. A., Li, M., Lin, Y., Pawar, G. & van Duin, A. C. T., Dec 2024, In: npj Computational Materials. 10, 1, 136.
Research output: Contribution to journal › Article › peer-review

Open Access
Exploring Gas-Phase Chemical Reactions in NH₃/B₂H₆ Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics
Jeong, G. U., van Duin, A. C. T. & Xuan, Y., Apr 4 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2584-2593 10 p.
Research output: Contribution to journal › Article › peer-review
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study
Barnes, A. M., Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Apr 2024, In: Journal of Membrane Science. 698, 122613.
Research output: Contribution to journal › Article › peer-review

1 Scopus citations

2 Active
14 Finished

ECLIPSE Computational and experimental approaches to understanding CO2 hydrogenation to higher hydrocarbons using non-thermal plasma
Knecht, S. (CoPI), Noh, G. (CoPI) & Van Duin, A. (PI)
National Science Foundation
5/15/24 → 4/30/27
Project: Research project
CAS: Green Graphitic Carbon from Natural Precursors Using Graphene Oxide Additives: A Combined Experimental and Atomistic Approach
Friedemann, S. (CoI), Hinlopen, R. R. (CoI), Van Duin, A. (CoPI) & Vander Wal, R. L. (PI)
National Science Foundation
9/30/19 → 7/31/26
Project: Research project
AI Institute: Planning: Institute for AI-Enabled Materials Discovery, Design, and Synthesis
Honavar, V. G. (PI), Olivetti, E. E. A. (CoPI), Van Duin, A. (CoPI), Mahdavi, M. (CoPI) & Morgan, D. D. (CoPI)
National Science Foundation
9/1/20 → 8/31/23
Project: Research project
MRI: Acquisition of a Purpose-Built Deep Learning Compute System to Advance Fundamental Research and Education at Penn State
Cowen, D. (PI), Van Duin, A. (CoPI), Shen, C. (CoPI), Wauthier, C. (CoPI) & Gervais, M. (CoPI)
National Science Foundation
8/15/20 → 7/31/23
Project: Research project
EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.
Van Duin, A. (PI)
National Science Foundation
10/1/18 → 9/30/20
Project: Research project
Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations
Van Duin, A. (PI)
National Science Foundation
9/1/18 → 8/31/22
Project: Research project
Graphene Encapsulated Growth of 2D Materials
Redwing, J. M. (PI) & Van Duin, A. (CoPI)
National Science Foundation
7/1/18 → 6/30/23
Project: Research project
MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State
Gulis, C. Y. (PI), Ford, E. B. (CoPI), Cowen, D. (CoPI), Van Duin, A. (CoPI) & Kandemir, M. (CoPI)
National Science Foundation
10/1/16 → 9/30/19
Project: Research project
Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach
Kim, S. (PI), Pantano, C. G. (CoPI), Sinnott, S. B. (CoPI) & Van Duin, A. (CoPI)
National Science Foundation
9/1/16 → 12/31/20
Project: Research project
Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts
Janik, M. J. (PI) & Van Duin, A. (CoPI)
National Science Foundation
7/15/15 → 6/30/19
Project: Research project

Materials Computation Center

Organization profile

Organization profile

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Collaborations and top research areas from the last five years

Dive into details

Adri Van Duin, PhD

Adsorption of CO₂ by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review

A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts

Computationally guided synthesis of carbon coated mesoporous silica materials

Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase

Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM

eReaxFF force field development for BaZr_0.8Y_0.2O_3-δ solid oxide electrolysis cells applications

Exploring Gas-Phase Chemical Reactions in NH₃/B₂H₆ Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics

Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

ECLIPSE Computational and experimental approaches to understanding CO2 hydrogenation to higher hydrocarbons using non-thermal plasma

CAS: Green Graphitic Carbon from Natural Precursors Using Graphene Oxide Additives: A Combined Experimental and Atomistic Approach

AI Institute: Planning: Institute for AI-Enabled Materials Discovery, Design, and Synthesis

MRI: Acquisition of a Purpose-Built Deep Learning Compute System to Advance Fundamental Research and Education at Penn State

EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.

Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations

Graphene Encapsulated Growth of 2D Materials

MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State

Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach

Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts

Materials Computation Center

Organization profile

Organization profile

Fingerprint

Collaborations and top research areas from the last five years

Profiles

Research output

Projects