Nano-confined water in amorphous cellulose.
De Thomasis G., Profeta G., Casieri C., Daidone I.
VI - Fisica applicata, acceleratori e beni culturali
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The interactions of water and cellulose have a fundamental importance for the physico-chemical properties, manufacturing and end-uses of cellulose-based materials. In this contribution, we present results of all-atom molecular dynamics calculation of the amorphous phase of the cellulose interaction with water at various degrees of hydration. We demonstrate that amorphous phase of cellulose confine water into nanometers voids, dramatically altering water's dynamical properties. We were able to characterise the water-cellulose interaction in terms of hydrogen-bonding at different water concentration, predicting a relevant reduction of the water diffusion coefficient. We compare the computational results with the available NMR experimental measurements, showing an excellent quantitative agreement.