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Molecular dynamics simulations of cellulose: EAA15 co-polymer composite materials

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The development of new and recycable composite materials is an important topic nowadays. Recently, a composite of cellulose and poly(ethylene-co-acrylic acid) (EAA15) has been developed, which shows great thermoset-like properties superior to onle the neat EAA15 polymer. In the present study, we apply molecular dynamics (MD) simulations in order to study the molecular interactions responsible for the enhanced properties of the composite. Our simulations show that cellulose and EAA15 interact exclusively through the presence of the ionic groups in their structure. Moreover, we have also observed the formations of hydrogen bonds between cellulose and EAA15. These findings suggest that the enhancement of the properties in the composite is mainly due to the surface interactions of cellulose and EAA15.