Author

Yun Kyung Shin

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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. · Journal of Physical Chemistr... · 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

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