Author

A. V. van Duin

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Open access Aug 2026

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

Subtle variations in local growth chemistry can fundamentally alter the morphology of layered chalcogenide thin films, yet the atomic-scale mechanisms underlying this sensitivity remain poorly understood. Here, we combine molecular beam epitaxy (MBE) experiments, reactive molecular dynamics simulations, and machine lea...

Mengyi Wang, Isaiah A. Moses, Jonathan R. Chin et al. · ACS Applied Materials and In... · 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. · Journal of Physical Chemistr... · 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. · Journal of the American Chem... · 0 citations