Exploring phase transition pathways in benzene crystals using the artificial force induced reaction method with general AMBER force fields Article Swipe

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Shoya Kondo , T. Hasegawa , Satoshi Maeda ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.26434/chemrxiv-2025-zf3q5

Systematic automated exploration of phase transition pathways enables the elucidation and visualization of potential energy landscapes in crystals. This allows evaluation of not only thermodynamic stability, but also kinetic stability and thermal behavior of metastable structures. Developing computational tools for such exploration is therefore a key challenge in computational chemistry. In this work, we extend the Artificial Force Induced Reaction (AFIR) method, previously applied to unimolecular gas-phase reactions, organic synthetic reactions, and inorganic or covalent crystal transitions, to organic molecular crystals. Owing to the large number of atoms in unit cells, their application to organic molecular crystals has been difficult. To overcome this, we combined AFIR with a classical force field, general AMBER force field. By applying the method to benzene crystals, we successfully obtained a phase transition pathway network that includes the standard-pressure Benzene I phase and all experimentally known high-pressure structures. We visualized the overall potential energy landscape using the disconnectivity graph, and further discussed the transition behavior between these phases by extracting minimum energy pathways.

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Type: preprint
Landing Page: https://doi.org/10.26434/chemrxiv-2025-zf3q5
OA Status: gold
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DOI: https://doi.org/10.26434/chemrxiv-2025-zf3q5

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Title: Exploring phase transition pathways in benzene crystals using the artificial force induced reaction method with general AMBER force fields

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Type: preprint

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Publication year: 2025

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Publication date: 2025-10-17

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Authors: Shoya Kondo, T. Hasegawa, Satoshi Maeda

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Landing page: https://doi.org/10.26434/chemrxiv-2025-zf3q5

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