Abstract
Inorganic salts are a natural component of biomass which have a significant effect on the product yields from a variety of biomass conversion processes. Understanding their effect on biomass at the microscopic level can help discover their mechanistic role. We present a study of the effect of aqueous sodium chloride (NaCl) on the largest component of biomass, cellulose, focused on the thermodynamic and structural effect of a sodium ion on the cellulose tetramer, and fibril. Replica exchange molecular dynamics simulations of a cellulose tetramer reveal a number of preferred cellulose-Na contacts and bridging positions. Large scale MD simulations on a model cellulose fibril find that Na+ perturbs the hydroxymethyl rotational state population and consequently disrupts the "native" hydrogen bonding network.
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