Elucidating the Thermal Properties of Partially Chlorinated Graphene Using Molecular Dynamics Simulations.

ABSTRACT: We investigated thermal transport in partially chlorinated graphene (PCG) via molecular dynamics (MD) simulations using a hybrid force field (h-FF) tailored for chlorinated systems. The h-FF integrates a Tersoff-type potential for C-C interactions with pairwise Morse and Lennard-Jones models for bonded C-Cl and nonbonded C-Cl/Cl-Cl interactions, respectively, including atomic charge equilibration. The Morse potential is fitted to reproduce key chemical and physical properties of C-Cl covalent bonds, while h-FF calibration aims at binding energies and bond lengths predicted by density functional theory. We relaxed suspended and supported PCG sheets with ∼1.5-25% Cl content at 300 K, confirming their thermal stability. To assess the thermal properties of PCG, we analyzed the vibrational mode

SUBMITTER: Varillas J 

PROVIDER: S-EPMC12498505 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature