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Detailed hydrophobicity and lipophilicity charts of the surfaces of crystalline cellulose Iβ are produced by using atomistic molecular dynamics simulations. They reveal patterns of possible sites for the adsorption of hydrophilic and apolar groups of organic adsorbents. The picture shows the simulated distribution of water molecules over a chain of a crystalline 110 surface of cellulose (center; above and below this range lies the bulk water).
Biermann et al. (Mon,) studied this question.
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