Aug 7, 2023
Updated: Sep 1, 2023
Density functional theory (DFT) calculations have been developed to determine the band structure and band dispersions of pristine and modified nanocellulose. The approach can be used to design and predict properties of chemically modified cellulose nanocrystals and fibrils (Carbohydrate Polymers, 2020).
Fundamental thermodynamic properties of crystalline cellulose allomorphs have been investigated using density functional theory (DFT) and compared with state-of-the-art experimental data (Molecules, 2022).
Mechanical properties of polypropylene-cellulose biocomposites have been investigated. The relationship between cellulose content and mechanical properties was successfully predicted at microscopic level.
The approach has been tested by chemically bonding molecules like coumarin and anthracene to nanocellulose fibres and comparing the calculations with experimental optical and structural data.
Möttönen, N. B., & Karttunen, A. J. (2023). Mechanical Properties of Polypropylene–Cellulose Biocomposites: Molecular Dynamics Simulations Combined with Constant Strain Method. Molecules, 28(3), [1115]. https://doi.org/10.3390/molecules28031115
Modi, V., & Karttunen, A. J. (2022). Molecular Dynamics Simulations on the Elastic Properties of Polypropylene Bionanocomposite Reinforced with Cellulose Nanofibrils. Nanomaterials, 12(19), [3379]. https://doi.org/10.3390/nano12193379
Srivastava, D., Ahopelto, J., & Karttunen, A. J. (2022). Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods. Molecules, 27(19), [6240]. https://doi.org/10.3390/molecules27196240
Srivastava, D., Kuklin, M. S., Ahopelto, J., & Karttunen, A. J. (2020). Electronic band structures of pristine and chemically modified cellulose allomorphs. Carbohydrate Polymers, 243, [116440]. https://doi.org/10.1016/j.carbpol.2020.116440