Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations
In 1955 Fermi, Pasta, and Ulam showed that a simple model for a nonlinear one-dimensional chain of particles can be nonergodic, which implied infinite thermal conductivity. A more recent investigation of a realistic model for an individual polyethylene chain suggests that this phenomenon can even pe...
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/51832 https://orcid.org/0000-0002-3968-8530 |
| _version_ | 1811070638436122624 |
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| author | Henry, Asegun Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Henry, Asegun Chen, Gang |
| author_sort | Henry, Asegun |
| collection | MIT |
| description | In 1955 Fermi, Pasta, and Ulam showed that a simple model for a nonlinear one-dimensional chain of particles can be nonergodic, which implied infinite thermal conductivity. A more recent investigation of a realistic model for an individual polyethylene chain suggests that this phenomenon can even persist in real polymer chains. The reason for the divergent behavior and its associated mechanism, however, remains unclear. This paper presents a general formulation for normal-mode vibrational contributions to thermal conductivity, which is then used to analyze molecular dynamics simulations of individual polyethylene chains. Our analysis shows that cross correlations for midfrequency longitudinal-acoustic phonons are responsible for the divergent thermal conductivity in our model. |
| first_indexed | 2024-09-23T08:39:14Z |
| format | Article |
| id | mit-1721.1/51832 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:39:14Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/518322022-09-30T10:16:38Z Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations Henry, Asegun Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Chen, Gang Henry, Asegun Chen, Gang In 1955 Fermi, Pasta, and Ulam showed that a simple model for a nonlinear one-dimensional chain of particles can be nonergodic, which implied infinite thermal conductivity. A more recent investigation of a realistic model for an individual polyethylene chain suggests that this phenomenon can even persist in real polymer chains. The reason for the divergent behavior and its associated mechanism, however, remains unclear. This paper presents a general formulation for normal-mode vibrational contributions to thermal conductivity, which is then used to analyze molecular dynamics simulations of individual polyethylene chains. Our analysis shows that cross correlations for midfrequency longitudinal-acoustic phonons are responsible for the divergent thermal conductivity in our model. National Science Foundation 2010-02-25T18:49:53Z 2010-02-25T18:49:53Z 2009-04 2009-03 Article http://purl.org/eprint/type/JournalArticle 1550-235X 1098-0121 http://hdl.handle.net/1721.1/51832 Henry, Asegun , and Gang Chen. “Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations.” Physical Review B 79.14 (2009): 144305. © 2009 The American Physical Society. https://orcid.org/0000-0002-3968-8530 en_US http://dx.doi.org/10.1103/PhysRevB.79.144305 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Henry, Asegun Chen, Gang Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title | Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title_full | Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title_fullStr | Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title_full_unstemmed | Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title_short | Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations |
| title_sort | anomalous heat conduction in polyethylene chains theory and molecular dynamics simulations |
| url | http://hdl.handle.net/1721.1/51832 https://orcid.org/0000-0002-3968-8530 |
| work_keys_str_mv | AT henryasegun anomalousheatconductioninpolyethylenechainstheoryandmoleculardynamicssimulations AT chengang anomalousheatconductioninpolyethylenechainstheoryandmoleculardynamicssimulations |