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Sodium chloride interaction with solvated and crystalline cellulose: sodium ion affects the cellotetraose molecule and the cellulose fibril in aqueous solution |
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| Authors: | Giovanni Bellesia S Gnanakaran |
| Institution: | 1. Theoretical Biology and Biophysics Group, Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA 2. Department of Computer Science, University of California Santa Barbara, Santa Barbara, CA, 93106, USA 3. Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM, USA |
| 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 on the largest component of biomass, cellulose, focused on the thermodynamic and structural effect of a sodium ion on the cellotetraose molecule and the cellulose fibril. Replica exchange molecular dynamics simulations of a cellotetraose molecule 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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