Interaction and thermal stability of carboxymethyl cellulose on alpha- Fe2O3(001) surface: ReaxFF molecular dynamics simulations study

B Saha and AS Patra and AK Mukherjee and I Paul, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 102, 107787 (2021).

DOI: 10.1016/j.jmgm.2020.107787

Reactive (ReaxFF) molecular dynamic simulations were performed to elucidate the nature of interaction between hematite and carboxymethyl cellulose (CMC) considering effect of moisture and temperature. Simulations showed that the presence of moisture prohibited CMC to interact directly with hematite surface. However, the moisture helps to disperse CMC along the hematite surface thus maximizing the interaction. In dry condition, it was found that the negatively charged oxygen present in the functional groups and in CMC backbone (-CH2OCH2-) take part to form chemical bond with the positively charged surface Fe. The bonding interaction with polymer back bone is a new finding from this simulation. The binding energy estimated as -56.2 kcal/mol clearly indicates chemisorption with bond length similar to 2.00 angstrom. Upon heating up the complex in presence of atmospheric oxygen it was observed that CMC decomposed at high temperature rather than desorbed from the surface. This study clearly shows that CMC is a suitable binder for iron ore pelletization and will pave the way for more rationale design of organic binders. (c) 2020 Elsevier Inc. All rights reserved.

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