2019
DOI: 10.1021/acs.jpcb.9b08158
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Atomistic Mechanism of Anisotropic Heat Conduction in the Liquid Crystal 4-Heptyl-4′-cyanobiphenyl: All-Atom Molecular Dynamics

Abstract: All-atom molecular dynamics simulations were performed on 4-heptyl-4′-cyanobiphenyl (7CB) to study the mechanism of heat conduction in this nematic liquid crystal atomistically. To describe 7CB properly, the AMBER-type force field was optimized for the dihedral parameter of biphenyl and the Lennard-Jones parameters. The molecular dynamics calculation using the optimized force field well reproduced the experimental values of the isotropic-nematic phase transition temperature, density, and anisotropy of the ther… Show more

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Cited by 9 publications
(11 citation statements)
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“…Due to the existence of ring structures and interchain π – π stacking, large interchain energy density and steric effects suppress segmental rotation in polymers with rigid biphenylene backbones. The lower probability of segmental rotation reduces disorder scattering 5,17,27 . Therefore, the rigid biphenylene backbones can suppress segmental rotation and enable high thermal conductivity and good thermal stability.…”
Section: Resultsmentioning
confidence: 99%
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“…Due to the existence of ring structures and interchain π – π stacking, large interchain energy density and steric effects suppress segmental rotation in polymers with rigid biphenylene backbones. The lower probability of segmental rotation reduces disorder scattering 5,17,27 . Therefore, the rigid biphenylene backbones can suppress segmental rotation and enable high thermal conductivity and good thermal stability.…”
Section: Resultsmentioning
confidence: 99%
“…The lower probability of segmental rotation reduces disorder scattering. 5,17,27 Therefore, the rigid biphenylene backbones can suppress segmental rotation and enable high thermal conductivity and good thermal stability. In addition, the difference in thermal conductivity between the two PAESs can be attributed to the more orderly molecular chain structure of BDS-PES.…”
Section: Thermal Conductivity Of Bds-pes and Bds-pdbesmentioning
confidence: 99%
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“…The BTE approach is known to be far much prohibitive in terms of computational cost than MDbased techniques. Thus, κ of a few molecules ( pentacene, C 60 , PCBM, H 2 Pc, TPD,…) [30][31][32][33][34][35][36][37][38] have been essentially calculated by various methods belonging to the "MD-class" in order to estimate the anisotropy of κ along the long axis of the molecules versus in the perpendicular intralayer directions.…”
Section: Introductionmentioning
confidence: 99%