Experimental and simulated distribution and interaction of water in cellulose esters with alkyl chain substitutions
Artikel i vetenskaplig tidskrift, 2023

This study investigated the effect of the average length of substituted side chains in different cellulose esters on water sorption and the water association mechanism. For this purpose, a set of esters with a similar total degree of substitution was selected: cellulose acetate, cellulose acetate propionate, and cellulose acetate butyrate. Dynamic vapor sorption was used to determine the effect of the side chain length on sorption, desorption, and the occurrence of water clustering. Since water association in the structure was of interest, molecular dynamics simulations were performed on cellulose acetate and cellulose acetate propionate. This study showed that cellulose acetate appears to be water-sensitive and experiences hysteresis upon water sorption, which was attributed to structural changes. The simulations also showed that water is screened out by the side chains and forms intermolecular hydrogen bonds, primarily to the carbonyl oxygen rather than the residual hydroxyl groups.

Water interactions

Cellulose acetate




Robin Nilsson

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Hüsamettin Deniz Özeren

Alba Nova Universitetscentrum

Okky Dwichandra Putra

AstraZeneca AB

M. S. Hedenqvist

Alba Nova Universitetscentrum

Kungliga Tekniska Högskolan (KTH)

Anette Larsson

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Carbohydrate Polymers

0144-8617 (ISSN)

Vol. 306 120616


Fysikalisk kemi


Organisk kemi





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