High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations

被引：370

作者：

Henry, Asegun ^{[1
]}

Chen, Gang ^{[1
]}

机构：

[1] MIT, Dept Mech Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 23期

关键词：

D O I：

10.1103/PhysRevLett.101.235502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use molecular dynamics simulations to calculate the thermal conductivity of single polyethylene chains employing both the Green-Kubo approach and a modal decomposition method. Although bulk polyethylene is a thermal insulator, our results suggest that the thermal conductivity of an individual polymer chain can be very high, even divergent in some cases. Our results suggest that polymers can be engineered with high thermal conductivity for a wide variety of applications.

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页数：4

相关论文

共 23 条

[1] The vibrational spectrum and ultimate modulus of polyethylene [J].

Barrera, GD ;

Parker, SF ;

Ramirez-Cuesta, AJ ;

Mitchell, PCH .

MACROMOLECULES, 2006, 39 (07) :2683-2690

[2] A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons [J].

Brenner, DW ;

Shenderova, OA ;

Harrison, JA ;

Stuart, SJ ;

Ni, B ;

Sinnott, SB .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (04) :783-802

[3] Thermal conductivity of diamond and related materials from molecular dynamics simulations [J].

Che, JW ;

Çagin, T ;

Deng, WQ ;

Goddard, WA .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (16) :6888-6900

[4]

Choy CL, 1999, J POLYM SCI POL PHYS, V37, P3359, DOI 10.1002/(SICI)1099-0488(19991201)37:23<3359::AID-POLB11>3.0.CO

[5]

2-S

[6]

Fermi E., 1955, LA1940

[7] THERMAL-CONDUCTIVITY OF A SINGLE POLYMER-CHAIN [J].

FREEMAN, JJ ;

MORGAN, GJ ;

CULLEN, CA .

PHYSICAL REVIEW B, 1987, 35 (14) :7627-7635

[8] ENERGY-FLUX OPERATOR FOR A LATTICE [J].

HARDY, RJ .

PHYSICAL REVIEW, 1963, 132 (01) :168-&

[9] Spectral phonon transport properties of silicon based on molecular dynamics Simulations and lattice dynamics [J].

Henry, Asegun S. ;

Chen, Gang .

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2008, 5 (02) :141-152

[10] The skeletal modes of vibration of long chain molecules [J].

Kirkwood, JG .

JOURNAL OF CHEMICAL PHYSICS, 1939, 7 (07) :506-509