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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388998:_____/25:00639618

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

129

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

17767-17777

Kód UT WoS článku

001573368400001

EID výsledku v databázi Scopus

2-s2.0-105017718527