BPS2026 – Molecular dynamics simulation-assisted electrospinning for 3D polymer fibers

Electrospinning is a versatile and widely utilized technique for fabricating nano- and microscale non-woven fibrous structures. These materials have significant applications in medicine, pharmaceuticals, and engineering. In biomedical fields, these fibrous structures have morphological similarities to the extracellular matrix, that makes them particularly promising for tissue engineering as cellular scaffolding materials. The performance and functionality of the electrospun fibers are governed by a combination of chemical and physical parameters, which are especially critical in medical applications. This study investigates the formation of three-dimensional, fluffy polymer fiber structures, induced by the incorporation of inorganic salts into biocompatible polymer solution. A key focus is the characterization of these structures using both physical and chemical methods to understand how the salts influence fiber morphology at the macroscale as well as the microscale. Complementing the experimental approach, molecular dynamics (MD) simulations are employed to explore the molecular-level interactions between the inorganic salts and the solvent system. These simulations provide valuable insights into the electrospinning process at the molecular scale, revealing mechanisms that contribute to the formation of the 3D fiber architecture. By integrating macroscale and microscale characterization techniques with molecular-level simulations, this research offers a comprehensive understanding of the electrospinning process. The combined approach enhances reproducibility and control over the fabrication of three-dimensional polymer fiber matrices, paving the way for their reliable application in advanced biomedical and engineering contexts.