Machine Learning Interatomic Potential for Modeling the Mechanical and Thermal Properties of Naphthyl-Based Nanotubes.

ABSTRACT: Two-dimensional (2D) nanomaterials are at the forefront of potential technological advancements. Carbon-based materials have been extensively studied since synthesizing graphene, which revealed properties of great interest for novel applications across diverse scientific and technological domains. New carbon allotropes continue to be explored theoretically, with several successful synthesis processes for carbon-based materials recently achieved. In this context, this study investigates the mechanical and thermal properties of DHQ-based monolayers and nanotubes, a carbon allotrope characterized by 4-, 6-, and 10-membered carbon rings, with a potential synthesis route using naphthalene as a molecular precursor. A machine-learned interatomic potential (MLIP) was developed to explore this nano

SUBMITTER: Rodrigues HX 

PROVIDER: S-EPMC11912207 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature