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Author

A. V. van Duin

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6 papers indexed here

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Open access Aug 2026

Atomistic Insights into SiC Sublimation and Temperature-Dependent Vapor Composition by ReaxFF Molecular Dynamics Simulations

We developed a ReaxFF force field for silicon carbide (SiC), specifically parametrized to capture complex, temperature-dependent vapor compositions during sublimation. ReaxFF molecular dynamics (MD) simulations of crystalline SiC at 3000–4500 K revealed a diverse range of vapor species─including SiC2, Si, Si2C, Si2C2...

Yun Kyung Shin, Ga-Un Jeong, Mengyi Wang et al. · 0 citations
Preprint Sep 2026

ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations

ReaxKit is presented, a modular Python toolkit for preparing, parsing, analyzing, and managing ReaxFF molecular dynamics simulations, using a separation-of-concerns architecture that distinguishes engine-specific input/output handling, canonical domain data models, scientific analysis, workflow orchestration, presentat...

Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al. · 1 citation
Open access Aug 2026

Local Chemistry-Guided Molecular Beam Epitaxy Growth of SnSe on MgO via Combined ReaxFF Modeling and Machine Learning.

Because nanoscale roughness strongly influences carrier scattering, phonon transport, and domain stability in SnSe-based electronic and energy devices, these results provide a chemistry-guided framework for morphology control in layered chalcogenide thin films.

Mengyi Wang, Isaiah A. Moses, Jonathan R. Chin et al. · 0 citations
Open access Aug 2026

Development of a Reactive Force Field for VS2-Based 2D Materials: Modeling Defects, Melting, and Structural Transformations

To extend the study of vanadium disulfide (VS2) nanostructures beyond the system size and simulation time limits of ab initio methods, we introduce a new ReaxFF parameter set: ReaxFF VS2-2025. The ReaxFF VS2-2025 potential was parametrized against extensive quantum mechanical and experimental data, and it can accurat...

Matin Salimi Irdmusa, S. Dwivedi, F. Gür et al. · 0 citations
Open access Aug 2026

Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride

To predict the thermochemistry and thermophysical properties and oxidation mechanisms of titanium diboride (TiB2), we have developed a ReaxFF reactive force field in which the parameters are trained against a set of quantum mechanics data, including the heats of formation and elastic properties for various titanium b...

M. Mirakhory, S. Ness, S. McCormack et al. · 0 citations
Aug 2026

Membranes Incorporating 2D Single-Crystalline COFs for Superior Separation Performance: 3D Image-Informed Reactive Force Field Modeling and Scalable Mixed-Matrix Systems.

Bridging atomically precise materials design with scalable membrane manufacturing remains a central challenge in separation science. Two-dimensional covalent organic frameworks (2D COFs) offer tunable porosity and chemistry, but poor crystallinity and processability have limited their performance in membranes. Here we...

Jasasmita Das, Yun Kyung Shin, Beatrice Bartolomei et al. · 0 citations

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