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• W4301464087 abstract "Abstract Lattice dynamical calculations based on atomic potentials are used in the study of energetic materials for vibrational spectra. Features in the potential energy surface, however, can lead to negative eigenvalues of the dynamical matrix which can signify artifactual underlying dynamic or configurational instabilities or underconvergence. In this paper, using crystalline cellulose Iβ as a representative material, we show that a reactive force field (ReaxFF) necessarily yields structures associated with negative eigenvalues. We then propose a modification through a tapering function to eliminate barriers to potential energy minimization and thereby yield structures with no associated negative eigenvalues. Three particular ReaxFF parameterizations are evaluated with the tapering modification by comparing available electronic structure and experimental results from the literature. The newly minimized structures were evaluated using lattice properties, elastic constants, phonon dispersion, temperature‐dependent entropy, and heat capacity. Though the modification allows the models to produce only non‐imaginary vibrational spectra, the variations in computed properties can be large between the parameterizations, especially for those being used outside of the context for which the parameters were developed. Our calculations provide important information for the study of the phonon properties of molecular crystals such as cellulose and energetic materials." @default.
• W4301464087 created "2022-10-05" @default.
• W4301464087 creator A5058244942 @default.
• W4301464087 creator A5087635039 @default.
• W4301464087 date "2022-06-08" @default.
• W4301464087 modified "2023-09-30" @default.
• W4301464087 title "Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ" @default.
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• W4301464087 doi "https://doi.org/10.1002/prep.202100376" @default.
• W4301464087 hasPublicationYear "2022" @default.
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