Abstract
Examination of binding of cellulose to ice using ab initio modeling reveals that new C-O bonds are formed on the basal ice surfaces, where some of the O atoms are exposed at the surface due to missing H bonds. Further analysis suggests that the cellulose unit binds in such a way as to form a tetrahedral arrangement at the ice surface, evidenced by a geometric measure of tetrahedrality. This hypothesis is further validated for both primary and secondary prismatic planes. This leads us to conclude that in the case of cellulose molecules, binding at ice is dependent on preserving its tetrahedral bonding arrangement. Our findings suggest that the idea of tetrahedrality is very widely applicable to coordination ranging from water to ice-binding proteins, highlighting a design criterion for novel ice-binding/antifreeze proteins/materials.
Supplementary materials
Title
Supporting Information: Ice-binding of cellulose from first-principles
Description
Density of states, relaxed cellulose-ice interfaces, and H-bond distance data for the cellulose-ice interfaces
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Title
DFT relaxed Cellulose-Ibeta structure
Description
cif file of the cellulose structure optimized from DFT
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