Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field

Abstract

Using molecular dynamics, the rearrangement of the conformational structure of polyampholytes on the surface of a gold oblate nanospheroid in an alternating electric field was studied depending on the value of its total charge. On the surface of the nanospheroid, at its high total charge and at small amplitude of the alternating electric field strength vector, polyampholyte loops stretched over the entire surface of the nanospheroid. With an increase in the amplitude of the electric field in the equatorial region of the nanospheroid, an annular polyampholytic fringe was formed, ordered by the types of links depending on the distance to the polarization axis of the nanoparticle. In the case of high simulation temperature, the shape of the annular fringe changed twice over a period: in one case, ordering according to the types of links along the polarization axis of the nanospheroid, and in the other case, perpendicular to it. KEYWORDS polyampholyte, oblate metallic nanospheroid, conformational changes, adsorption, molecular dynamics ACKNOWLEDGEMENTS This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of project no. FSGU-2023-0003. FOR CITATION Kruchinin N.Yu. Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field. Nanosystems: