In-Depth Understanding of the Effect of the Distribution of Substituents on the Morphology and Physical Properties of Ethylcellulose: Molecular Dynamics Simulations Insights.

ABSTRACT: Ethylcellulose (EC) is a crucial cellulose derivative with widespread applications, particularly in the pharmaceutical industry, where precise property adjustments through chemical modification are imperative. The degree of substitution (DS) and the localization of substituents along the cellulose chains are pivotal factors in this process. However, the impact of the substituent location within the repeating unit of EC remains unexplored. To address this gap, we conducted molecular dynamics simulations on amorphous EC, comparing randomly and uniformly substituted ethyl groups in the repeating units. This comprehensive study of pairwise interactions revealed significant differences in intramolecular and intermolecular hydrogen-bonding capabilities, depending on whether the hydroxyl groups w

SUBMITTER: Kim D 

PROVIDER: S-EPMC11238332 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature