Martini 3 Coarse-Grained Models for Carbon Nanomaterials

Area of Science:

• Computational chemistry
• Materials science
• Biophysics

Background:

• The Martini model is a coarse-grained force field for simulating biomolecular systems and materials.
• Martini version 3 includes new parameters for lipids, proteins, carbohydrates, and small molecules, but lacks carbon nanomaterials.

Purpose of the Study:

• To develop new Martini 3 models for fullerene, carbon nanotubes, and graphene.
• To validate these models by reproducing key material properties and behaviors.

Main Methods:

• Parametrization of new models within the Martini 3 framework.
• Simulation of fullerene in solid-state and solution, including partitioning and membrane translocation.
• Modeling of carbon nanotube porins spanning lipid bilayers.
• Simulation of graphene to assess structural, elastic, and adsorption properties.

Main Results:

• Martini 3 models for fullerene show excellent solid-state properties and good solution behavior, including accurate partitioning and membrane translocation.
• Carbon nanotube models replicate atomistic behavior of nanotube porins in lipid bilayers.
• Graphene models reproduce structural, elastic properties, and adsorption trends of organic molecules.

Conclusions:

• The developed Martini 3 models for fullerene, carbon nanotubes, and graphene are validated and ready for use in large-scale simulations.
• These models expand the applicability of Martini 3 to carbon nanomaterials, facilitating studies of their interactions with diverse molecular systems.