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Interactive Molecular Model Assembly with 3D Printing

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Published on: August 13, 2020

Molecular interactions in nanocellulose assembly.

Yoshiharu Nishiyama¹

¹CNRS, CERMAV, 38000 Grenoble, France yoshi@cermav.cnrs.fr.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences

|December 27, 2017

Summary

This summary is machine-generated.

Hydrogen bonds contribute significantly to cellulose cohesion, similar to simple alcohols. However, London dispersion forces are the primary driver of intermolecular cohesion in cellulose due to fewer hydroxyl groups.

Keywords:

cellulose crystal structure dispersion force hydrogen bond hydrophobic interaction

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Area of Science:

Materials Science
Polymer Chemistry
Nanotechnology

Background:

Cellulose is a key biopolymer with extensive applications.
Understanding the intermolecular forces governing cellulose cohesion is crucial for its effective utilization, especially in nanotechnology.
Previous studies have focused on hydrogen bonding, but the role of other forces requires further elucidation.

Purpose of the Study:

To elucidate the relative contributions of hydrogen bonds and London dispersion forces to cellulose cohesion.
To provide quantitative estimates for the stabilization energies associated with these forces in cellulose.
To correlate molecular interactions with macroscopic properties like cohesion and sublimation enthalpy.

Main Methods:

Analysis of cellulose structure and spectroscopic data.
Empirical molecular modeling using parameters from analogous molecules.
Thermodynamic data analysis of simple alcohols, alkanes, and sugars.

Main Results:

Hydrogen bonds in cellulose are primarily electrostatic, with stabilization energies of 17–30 kJ/mol per bond, comparable to simple alcohols.
London dispersion forces, though extending to larger distances in colloids, are dominant at short ranges for cellulose cohesion, equivalent to 3 GPa compression.
While hydrogen bonding contributes ~24 kJ/mol and London dispersion ~0.41 kJ/mol/Da in model systems, London dispersion is the main contributor to cellulose intermolecular cohesion due to fewer hydroxyl groups.

Conclusions:

Hydrogen bonds are significant but not the sole determinant of cellulose cohesion.
London dispersion forces play a dominant role in the intermolecular cohesion of cellulose.
These findings are consistent with experimental data for small sugars and have implications for cellulose nanotechnology.