PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical Nanoparticles.

Area of Science:

• Computational chemistry
• Materials science
• Nanotechnology

Background:

• Accurate nanoparticle interface description is vital for understanding structure, properties, and function.
• Existing computational methods are limited for aspherical nanoparticles (e.g., capsules, rods).

Purpose of the Study:

• To develop a novel algorithm for describing nanoparticle interfaces.
• To enable accurate characterization of both spherical and aspherical nanoparticle systems.
• To facilitate calculation of interfacial properties and nanoparticle behavior.

Main Methods:

• Development of the Python Utility for Characterizing Heterogeneous Interfaces and Kinetics (PUCHIK) algorithm.
• Algorithm designed to accurately locate nanoparticle interfaces.
• Enables calculation of densities, volume, and solubilized molecule amounts relative to the interface.

Main Results:

• PUCHIK successfully describes interfaces for both spherelike and aspherical nanoparticles.
• The algorithm allows for quantitative analysis of interfacial properties.
• Provides a foundation for calculating various nanoparticle characteristics.

Conclusions:

• PUCHIK offers an effective computational tool for nanoparticle interface characterization.
• The algorithm addresses limitations in describing aspherical nanoparticle systems.
• PUCHIK is designed for performance in demanding projects and adaptability to other implementations.