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Scientific article about advanced Molecular Dynamics Model

Dr. Anna Sandak and Dr. Jakub Sandak, InnoRenew CoE researchers, together with Dr. Veerapandian Ponnuchamy, published a scientific article “Advanced Molecular Dynamics Model for Investigating Biological-Origin Microfibril Structures”,  in ACS Omega.

Understanding the atomic-scale structure of wood microfibrils is essential for establishing fundamental properties in various wood-based research aspects, including moisture impact, wood modification, and pretreatment. This is why authors in this study employed molecular dynamics simulations to investigate the arrangement of wood polymers, including cellulose, hemicellulose, and lignin, with a primary focus on the composition of softwood, specifically Norway Spruce wood.

Results showed that the interaction between water and hemicellulose, particularly within the hemicellulose−cellulose interphase, was the most prominent binding site. This aligns with prior research in this field, further strengthening the validity of this study.