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Hydrophilicity and Lipophilicity of Cellulose Crystal Surfaces
Author(s) -
Biermann Oliver,
Hädicke Erich,
Koltzenburg Sebastian,
MüllerPlathe Florian
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20011015)40:20<3822::aid-anie3822>3.0.co;2-v
Subject(s) - lipophilicity , cellulose , adsorption , molecular dynamics , crystal (programming language) , molecule , chemical engineering , materials science , chemistry , organic chemistry , chemical physics , computational chemistry , computer science , engineering , programming language
Detailed hydrophobicity and lipophilicity charts of the surfaces of crystalline cellulose I β 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).