The cellulose-water interaction was evaluated using Molecular Dynamics (MD) simulations to provide insights into the drying process. A Iβ-cellulose microcrystals containing 36 cellulosic chains, with different Miller indices (lateral: {010} and {020}, inferior and superior: {100} and {200}) was built. Further, an NVT ensemble and the CHARMM36 potential energy model were employed to describe the cellulose microcrystal. Two water models, TIP3P and OPC, were selected to describe water molecules. Two main systems were evaluated: 1) 683 water molecules surrounding the microcrystal, and b) 2780 water molecules located inside and outside the microcrystal. In both cases, boundary conditions along the x-y axis, and vacuum along the z-axis, were employed. The simulation results showed water molecules adhere to the lateral planes of the microcrystal, highlighting the presence of strong hydrophilic domains. Further, the selected force fields are useful to describe the effect of temperature on the water-cellulose interaction, evidenced by a reduction in hydrogen bonding with increasing temperature

Computer simulation of water-cellulose located in non-confined spaces to develop insights into the drying of lignocellulosics

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