A Study of the Solution Properties of Cellulose Ethers Via Molecular Dynamics Simulations

A key class of Dow water-soluble polymers is marketed under the tradename of METHOCEL™. These cellulose ether materials are commonly used in pharmaceutical, food, or construction applications as excipients, viscosity modifiers, water retention agents, and gelling agents. They are notable for being based on a renewable raw material, being regarded as safe for food and pharmaceutical applications, and for having an immense diversity of chain structures in any given product. It is commonly believed that the thermodynamic properties of cellulose ether solutions are strongly dependent on the amount, type, and distribution along the polymer chain of the various chemical modifications that enable their unique performance. However, the diverse set of polymer structures present in any given product complicates the process of connecting trends in performance properties to their underlying origins in the detailed polymer structure. In this work we use molecular dynamics simulations to investigate the aqueous solution properties of hypothetical cellulose ethers in order to help elucidate some of the structure-property relationships in these complex materials.