Purpose. Identification of the behavior of a magnetic polymersome placed in an inhomogeneous field of a point dipole using coarse-grained molecular dynamics simulations.Methods. The system under the study is represented as a set of interacting particles of two types: polymeric particles simulating a double layer of an amphiphilic membrane, and magnetic nanoparticles located in the membrane layer. Polymeric particles interact through elastic potentials designed to maintain an equilibrium spherical vesicular geometry. Magnetic nanoparticles interact with each other and external fields as point dipoles. The excluded volume and steric interaction of magnetic particles with polymeric walls are modeled in the form of soft repulsion. The entire system is under isothermal conditions, and the model parameters are chosen according to typical interaction energies relative to thermal fluctuations. A model polymersome with a diameter of about 100 nm in an aqueous solution at 25°C is considered. An inhomogeneous magnetic field is created by a dipole of constant direction located at a fixed distance. The dynamics of the system is monitored by numerical solution of the equations of particles motion with introduced interactions and imposed conditions.Results. In numerical experiments, the response of the polymersome to a magnetic field was obtained for three values of the parameter describing the inhomogeneity of the field. The problem with a gradual increase in the strength (and its gradient) of the magnetic field near the polymersome is considered. Changes in the magnetization of the system are shown, and the redistribution of the concentration of nanoparticles is analyzed. A simulation of the situation when the center of the polymersome at the initial moment was placed at a point with a fixed value of the magnetic field for three cases of inhomogeneity of the field was carried out. A significant restructuring of the magnetic layer of the vesicle combined with movement of the entire capsule was detected. Estimates are made about the average velocity based on the displacement of the object.Conclusion. The model allows to evaluate the features of the combined magnetic, structural and mechanical response of the polymersome to an inhomogeneous field in the context of potential applications for controlled delivery of contents into cells.
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