title: Molecular dynamics simulation of the dissolution process of a cellulose triacetate-II nano-sized crystal in DMSO.
abstract: An understanding of the dissolution process of cellulose derivatives is important not only for basic research but also for industrial purposes. We investigated the dissolution process of cellulose triacetate II (CTA II) nano-sized crystal in DMSO solvent using molecular dynamics simulations. The nano-sized crystal consists of 18 CTA chains. During the 9 ns simulation, it was observed that one chain (C01) located at the corner of the lozenge crystal was solvated by the DMSO molecules and moved away from the remaining cluster into the DMSO solvent. The analysis showed that the breakage of the interaction between the H1, H3, and H5 hydrogens of the pyranose ring and the acetyl carbonyl oxygen in the C01 and C02 adjacent chains would be crucial for the dissolution of CTA. The DMSO molecules solvating around these atoms would prevent the re-crystallization of the CTA molecules and facilitate further dissolution.
authors: Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Yokohama 240-8501, Japan.
authors: Daichi
authors: D
authors: Hayakawa
authors: Kazuyoshi
authors: K
authors: Ueda
authors: Chihiro
authors: C
authors: Yamane
authors: Hitomi
authors: H
authors: Miyamoto
authors: Fumitaka
authors: F
authors: Horii
mesh_terms: D002482:Cellulose / Q000031:analogs & derivatives* / Q000737:chemistry; D003460:Crystallization; D004121:Dimethyl Sulfoxide / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D010316:Particle Size; D012995:Solubility; D012997:Solvents / Q000737:chemistry*
chemical_list: D012997:Solvents; D002482:Cellulose; C024671:cellulose triacetate; D004121:Dimethyl Sulfoxide