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 ∼2.00 Å. 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.

进行了反应性（ReaxFF）分子动力学模拟，以阐明考虑到水分和温度的影响，赤铁矿与羧甲基纤维素（CMC）之间相互作用的性质。模拟表明，水分的存在会阻止CMC直接与赤铁矿表面相互作用。但是，水分有助于将CMC沿着赤铁矿表面分散，从而使相互作用最大化。在干燥条件下，发现官能团和CMC主链中存在带负电荷的氧（–CH ₂ OCH ₂–）参与与带正电的表面Fe形成化学键。与聚合物背骨的键合相互作用是该模拟的新发现。估计为-56.2 kcal / mol的结合能清楚地表明化学吸附的键长约为2.00Å。在大气氧存在下加热配合物时，观察到CMC在高温下分解而不是从表面解吸。这项研究清楚地表明，CMC是用于铁矿石制粒的合适粘结剂，将为有机粘结剂的更合理设计铺平道路。