Unveiling the Cellulose-Water Interaction Through Computational Simulations, 23TAPPICon

In this research, Molecular Dynamics (MD) simulations were employed to study the cellulose-water interaction at temperatures typically found in the dryer section of a paper machine. To that end, a computational model of a Iβ-cellulose crystal was built. The forces between atoms within the crystal were estimated using the CHARMM36 potential, and the water molecules were described using the TIP3P and OPC models. The cellulose-water systems were simulated in an NVT ensemble at five different temperatures. Two different numbers of water molecules, 690 and 2616, were used to solvate the crystal. The average number of hydrogen bonds formed between the -OH groups located on the cellulosic surface and the water molecules for the system containing 690 TIP3P water molecules was (555 ± 13), indicating that most of the water molecules form hydrogen bonds with the cellulosic surface, and this number decreased with increasing temperature. On the other hand, for the systems containing 2616 water molecules, the number of hydrogen bonds formed with the cellulosic surface is less than half (1317 ± 23), indicating that most of the water molecules are not forming hydrogen bonds with the cellulosic surface but with each other. Results for radial distribution function (RDF) calculations indicate decreasing cellulose-water interactions with increasing temperature and changes in hydration layers around the cellulosic surface. In addition, characteristic peaks were identified and related to the presence of water molecules strongly bound to the cellulosic surface. These results provide a new understanding of the cellulose-water interactions with temperature and contribute to developing new approaches to reduce energy consumption during paper drying.

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