Abstract
High resolution data from all-atom molecular simulations is used to parameterize a Martini 3 coarse-grained (CG) model of cellulose I allomorphs and cellulose type-II fibrils. In this case, elementary molecules are represented by four effective beads centred in the positions of O2, O3, C6, and O6 atoms in the D-glucose cellulose subunit. Non-bonded interactions between CG beads are tuned according to a low statistical criterion of structural deviation using the Martini 3 type of interactions and are capable of being indistinguishable for all studied cases. To maintain the crystalline structure of each single cellulose chain in the microfibrils, elastic potentials are employed to retain the ribbon-like structure in each chain. We find that our model is capable of describing different fibril-twist angles associated with each type of cellulose fibril in close agreement with atomistic simulation. Furthermore, our CG model poses a very small deviation from the native-like structure, making it appropriate to capture large conformational changes such as those that occur during the self-assembly process. We expect to provide a computational model suitable for several new applications such as cellulose self-assembly in different aqueous solutions and the thermal treatment of fibrils of great importance in bioindustrial applications.
Highlights
IntroductionThe extraction and purification at high quality of polysaccharides for industrial applications (mostly due to its inherent biodegradability) [2] are typically carried out by chemical and physical processes, such as contact with ionic liquids [3] or TEMPO-oxidation [4] and ultrasonic separation [5], respectively
In order to maintain a certain degree of parameter transferability between CG models of cellulose fibrils, we considered a distance value between two CG
We have tested our approach in two cellulose I allomorphs (i.e., Iα and Iβ), which are almost indistinguishable at large length scales
Summary
The extraction and purification at high quality of polysaccharides for industrial applications (mostly due to its inherent biodegradability) [2] are typically carried out by chemical and physical processes, such as contact with ionic liquids [3] or TEMPO-oxidation [4] and ultrasonic separation [5], respectively. These processes aim to destabilize the polar and electrostatic forces between cellulose chains in fibrils
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