Figure 4 - uploaded by Emal Alekozai
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1: Diagram of time and length scales for simulation methods including quantum mechanics (QM), molecular dynamics (MD), and Brownian dynamics (BD).
Source publication
A Modelling and Simulation Study to Understand the Enzymatic Conversion of Waste Cellulose into Biofeuls
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Citations
... Likewise, composite materials have been generated from dissolved cellulose without the formation of covalent bonds. As mentioned before, the hydroxyl groups of cellulose are exposed in the equatorial axis [169], which makes the surface rich in hydroxyl groups. These groups can be used to form strong and seemly irreversible hydrogen bonding with other βlineal polysaccharides such as chitosan or alginate [166,170], which would add functionality to the surface, and therefore surface energy, as the available groups of these new polymers would be exposed in the new generated surface without further processing [164]. ...
Over the last decade, the utilization of nanocellulose for novel applications has positioned this renewable source as a promising alternative substitution for petroleum-based materials. When attempting to utilize and incorporate lignocellulosic materials from different raw materials and varying chemical compositions into composite materials, it is crucial to understand the interfacial interactions between the different chemical components of such composites. Likewise, these interactions will dictate the behavior of the lignocellulosic suspensions, thus directly impacting the intrinsic properties of the resulting materials. As explained in this review, understanding the atomic and molecular interactions, and other phenomena occurring in the water media, opens a wide range of possible composite materials and applications that can be targeted with different renewable and sustainable materials. Consequently, the use of forest and agricultural by-products can be enhanced, increasing its potential value and providing a more environmentally friendly alternative to displace fossil-based polymers.
