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Author

Anirban Phukan

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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

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