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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00639603" target="_blank" >RIV/61388955:_____/25:00639603 - isvavai.cz</a>

Alternative codes found

RIV/61388998:_____/25:00639618

Result on the web

<a href="https://hdl.handle.net/11104/0370034" target="_blank" >https://hdl.handle.net/11104/0370034</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.5c04046" target="_blank" >10.1021/acs.jpcc.5c04046</a>

Result language

angličtina

Original language name

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

Original language description

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 similar to 1.5-25% Cl content at 300 K, confirming their thermal stability. To assess the thermal properties of PCG, we analyzed the vibrational modes captured by the simulations and compared the phonon dispersion with that of single-layer graphene (SLG). In PCG, the highest optical modes flattened and acoustic-mode frequencies downshifted due to enhanced phonon scattering, reducing thermal transport. Nonequilibrium MD simulations confirmed a marked reduction in thermal conductivity with increasing Cl content, dropping by similar to 70% at similar to 1% Cl content and by similar to 98% at similar to 25% Cl content. The h-FF model enables efficient, accurate predictions of thermally relaxed PCG sheets, offering key insights into their thermal behavior vis-a-vis SLG.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Volume of the periodical

129

Issue of the periodical within the volume

39

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

17767-17777

UT code for WoS article

001573368400001

EID of the result in the Scopus database

2-s2.0-105017718527