Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C60 molecular solids

Abduljabar Qassem Alsayoud, Venkateswara Rao Manga, Krishna Muralidharan, Joshua Vita, Stefan Bringuier, Keith A Runge, Pierre A Deymier

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The ability to polymerize solid-state C60 molecular crystals via intermolecular covalent bond formation provides controllable routes to obtaining structures with tunable mechanical and thermal properties. In this regard, using molecular dynamics simulations, fundamental insights into the interplay between degree of polymerization and the ensuing evolution in the thermophysical properties of C60 polymorphs are obtained for the first time. In particular, it is unambiguously shown that 2-D polymerized C60 polymorphs show a two order of magnitude enhancement in the thermal conductivity and one order of magnitude change in the elastic stiffness. The significant increase in the thermal conductivity is correlated to the presence of new THz thermal phonon modes, characterized by larger mean free paths. In addition, it is also seen that the Debye temperature of the C60 structures is strongly dependent on the extent of polymerization. The new understanding obtained in this work provides valuable guidelines for the design and development of new C60 based phononic metamaterials for applications as vibrational and thermal management systems.

Original languageEnglish (US)
Pages (from-to)267-274
Number of pages8
JournalCarbon
Volume133
DOIs
StatePublished - Jul 1 2018

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Polymorphism
Thermal conductivity
Thermodynamic properties
Polymerization
Molecular crystals
Debye temperature
Covalent bonds
Metamaterials
Temperature control
Molecular dynamics
Stiffness
Mechanical properties
Computer simulation
Hot Temperature

ASJC Scopus subject areas

  • Chemistry(all)

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Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C60 molecular solids. / Alsayoud, Abduljabar Qassem; Manga, Venkateswara Rao; Muralidharan, Krishna; Vita, Joshua; Bringuier, Stefan; Runge, Keith A; Deymier, Pierre A.

In: Carbon, Vol. 133, 01.07.2018, p. 267-274.

Research output: Contribution to journalArticle

Alsayoud, Abduljabar Qassem ; Manga, Venkateswara Rao ; Muralidharan, Krishna ; Vita, Joshua ; Bringuier, Stefan ; Runge, Keith A ; Deymier, Pierre A. / Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C60 molecular solids. In: Carbon. 2018 ; Vol. 133. pp. 267-274.
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