Alkyl and alkaline earth chlorides such as sodium chloride, lithium chloride, and calcium chloride, have been found to promote the hydrolysis of cellulose catalyzed by dilute acid. We have explored this phenomenon using molecular dynamics simulations. Experimentally, the increase in the hydrolysis rate has been found to be proportional to the salt concentration. Our simulations suggest that the promoting effect is driven by direct ion-cellulose interactions, which mainly occur in concentrated salt solutions and less frequently in dilute salt solutions. The variation in cellulose-ion interactions with different cellulose surfaces, including (110), (1-10), (200) and (010), as well as the quantitative analysis of the spatial distribution of ions around the glucose ring, will also be discussed.

Mechanism of alkyl and alkaline earth chloride-enhanced hydrolysis of cellulose in acid solutions

249th National Meeting (2015)

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