In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper
Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arr...
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| Format: | Article |
| Language: | en_US |
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Institute of Physics
2011
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| Online Access: | http://hdl.handle.net/1721.1/62160 https://orcid.org/0000-0002-4173-9659 |
| _version_ | 1811094225914167296 |
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| author | Cranford, Steven Buehler, Markus J |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Cranford, Steven Buehler, Markus J |
| author_sort | Cranford, Steven |
| collection | MIT |
| description | Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2–3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures. |
| first_indexed | 2024-09-23T15:56:50Z |
| format | Article |
| id | mit-1721.1/62160 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:56:50Z |
| publishDate | 2011 |
| publisher | Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/621602022-10-02T05:15:15Z In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper Cranford, Steven Buehler, Markus J Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Laboratory for Atomistic and Molecular Mechanics Buehler, Markus J. Cranford, Steven Wayne Buehler, Markus J. Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2–3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures. National Science Foundation (U.S.) (MRSEC Program under award number DMR- 0819762) 2011-04-07T19:26:11Z 2011-04-07T19:26:11Z 2010-07 2010-05 Article http://purl.org/eprint/type/JournalArticle 0957-4484 1361-6528 http://hdl.handle.net/1721.1/62160 Cranford, Steven W. and Markus J. Buehler. "In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper." 2010 Nanotechnology 21 265706 https://orcid.org/0000-0002-4173-9659 en_US http://dx.doi.org/10.1088/0957-4484/21/26/265706 Journal of Nanotechnology Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf Institute of Physics Prof. Buehler via Anne Graham |
| spellingShingle | Cranford, Steven Buehler, Markus J In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title | In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title_full | In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title_fullStr | In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title_full_unstemmed | In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title_short | In Silico Assembly And Nanomechanical Characterization Of Carbon Nanotube Buckypaper |
| title_sort | in silico assembly and nanomechanical characterization of carbon nanotube buckypaper |
| url | http://hdl.handle.net/1721.1/62160 https://orcid.org/0000-0002-4173-9659 |
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