Morphology and magnetism of multifunctional nanostructured γ-Fe2O3 films: Simulation and experiments

This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles’ positions correctly mimic real samples. The proposed approach develops a multistage simulation procedure in which the size and distribution of particles within the host matrix is firstly attained by means of the Cell Dynamic System (CDS) model. The 3D structure provided by the CDS step is further employed in a Monte Carlo (MC) simulation of zero-field-cooled/field-cooled (ZFC/FC) and magnetic hysteresis loops (M×H curves) for the system. Simulations are aimed to draw a realistic picture of the as-produced ultra-thin films comprising maghemite nanoparticles dispersed in polyaniline. Comparison (ZFC/FC and M×H curves) between experiments and simulations regarding the maximum of the ZFC curve (TMAX), remanence (MR/Ms) and coercivity (HC) revealed the accuracy of the multistage approach proposed here while providing information about the system's morphology and magnetic properties. For a typical sample the value we found experimentally for TMAX (54K) was very close to the value provided by the simulation (53K). For the parameters depending on the nanoparticle clustering the experimental values were consistently lower (MR/Ms=0.32 and HC=210Oe) than the values we found in the simulation (MR/Ms=0.53 and HC=274Oe). Indeed, the approach introduced here is very promising for the design of real magnetic nanocomposite samples with optimized features. •Multifunctional nanostructured PANI/cit-MAG samples are characterized experimentally.•Magnetic properties depend strongly on morphology.•A multistage simulation procedure that reproduces correctly the sample's morphology is developed.•Monte Carlo simulations were used to simulate magnetic behaviour (ZFC/FC and M vs H curves).