Simulation of the small ferrogel sample with an implementation of the Lennard-Jones fluid model

• Main Authors: Khardina, Anfisa, Melenev, Petr
• Format: Conference Proceeding
• Language: English
• Subjects: Biocompatibility; Ferromagnetic materials; Functional materials; Magnetic fields; Mechanical properties; Molecular dynamics
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0115172

Ferrogels are functional materials where a soft gel matrix is filled with ferromagnetic and usually nanosized particles. Such composition provides opportunity to tune the mechanical behavior of ferrogels by an external magnetic field. This feature along with a biocompatibility of material components makes ferrogels prospective for utilization in various bio-medical applications. We propose a model of the small ferrogel sample on the basis of the coarse-grained molecular dynamics approach. The material is represented as an ensemble of spherical objects of two types (magnetic particles and polymer “blobs”) bound by Lennard-Jones interaction and partly interlinked by elastic bonds. The latter are established during the initial stage of calculation, which provides a coherent and, at the same time, random internal structure of the sample. There is performed test simulation of the response of model samples with different concentrations of a magnetic filler on the external magnetic field and uniaxial mechanical load.