Selective dispersion of single-walled carbon nanotubes by binaphthyl-based conjugated polymers: Integrated experimental and simulation approach

Sa Hoon Min; Hye In Kim; Kyung Su Kim; Inhwan Cha; Seonggyun Ha; Wan Soo Yun; Sang Kyu Kwak; Jong Ho Kim; Byeong Su Kim; Changsik Song

doi:10.1016/j.polymer.2016.04.063

Selective dispersion of single-walled carbon nanotubes by binaphthyl-based conjugated polymers: Integrated experimental and simulation approach

Sa Hoon Min, Hye In Kim, Kyung Su Kim, Inhwan Cha, Seonggyun Ha, Wan Soo Yun, Sang Kyu Kwak, Jong Ho Kim, Byeong Su Kim, Changsik Song

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Hybrids of π-conjugated polymers and single-walled carbon nanotubes (SWNTs) are an intriguing class of materials owing to their interesting electric and optoelectronic properties. Herein, we synthesized three types of 1,1′-binaphthyl-incorporated conjugated polymers with thiophene bridges. It was found that the molecular structure of the π-conjugated polymers affected the selective dispersion of individual SWNT species: the hexyl-substituted PBHT preferred (8,7) SWNT while polymers with no alkyl groups on the thiophenes (PBT and PB2T) preferred (8,6) species. Molecular dynamics (MD) simulations also revealed that the polymers were able to wrap around SWNTs and showed selective interactions with the SWNT species.

Original language	English
Pages (from-to)	63-69
Number of pages	7
Journal	polymer
Volume	96
DOIs	https://doi.org/10.1016/j.polymer.2016.04.063
Publication status	Published - 2016 Jul 25

Bibliographical note

Funding Information:
This study was supported by Civil-Military Technology Cooperation Program of Korea funded by the Ministry of Trade, Industry and Energy . This work was also supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning ( NRF-2014R1A2A1A11051877, 2015R1A2A2A04003160 and 2010-0028684 ). The author thanks the Nano Material Development Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST), Republic of Korea ( 2012M3A7B4049644 ). B.K. and S.K. acknowledge the computation resources from UNIST-HPC and KISTI ( KSC-2016-C2-0003 ).

Publisher Copyright:
© 2016 Elsevier Ltd. All rights reserved.

All Science Journal Classification (ASJC) codes

Organic Chemistry
Polymers and Plastics
Materials Chemistry

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10.1016/j.polymer.2016.04.063

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title = "Selective dispersion of single-walled carbon nanotubes by binaphthyl-based conjugated polymers: Integrated experimental and simulation approach",

abstract = "Hybrids of π-conjugated polymers and single-walled carbon nanotubes (SWNTs) are an intriguing class of materials owing to their interesting electric and optoelectronic properties. Herein, we synthesized three types of 1,1′-binaphthyl-incorporated conjugated polymers with thiophene bridges. It was found that the molecular structure of the π-conjugated polymers affected the selective dispersion of individual SWNT species: the hexyl-substituted PBHT preferred (8,7) SWNT while polymers with no alkyl groups on the thiophenes (PBT and PB2T) preferred (8,6) species. Molecular dynamics (MD) simulations also revealed that the polymers were able to wrap around SWNTs and showed selective interactions with the SWNT species.",

author = "Min, {Sa Hoon} and Kim, {Hye In} and Kim, {Kyung Su} and Inhwan Cha and Seonggyun Ha and Yun, {Wan Soo} and Kwak, {Sang Kyu} and Kim, {Jong Ho} and Kim, {Byeong Su} and Changsik Song",

note = "Funding Information: This study was supported by Civil-Military Technology Cooperation Program of Korea funded by the Ministry of Trade, Industry and Energy . This work was also supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning ( NRF-2014R1A2A1A11051877, 2015R1A2A2A04003160 and 2010-0028684 ). The author thanks the Nano Material Development Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST), Republic of Korea ( 2012M3A7B4049644 ). B.K. and S.K. acknowledge the computation resources from UNIST-HPC and KISTI ( KSC-2016-C2-0003 ). Publisher Copyright: {\textcopyright} 2016 Elsevier Ltd. All rights reserved.",

year = "2016",

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doi = "10.1016/j.polymer.2016.04.063",

language = "English",

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T2 - Integrated experimental and simulation approach

AU - Min, Sa Hoon

AU - Kim, Hye In

AU - Kim, Kyung Su

AU - Cha, Inhwan

AU - Ha, Seonggyun

AU - Yun, Wan Soo

AU - Kwak, Sang Kyu

AU - Kim, Jong Ho

AU - Kim, Byeong Su

AU - Song, Changsik

N1 - Funding Information: This study was supported by Civil-Military Technology Cooperation Program of Korea funded by the Ministry of Trade, Industry and Energy . This work was also supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning ( NRF-2014R1A2A1A11051877, 2015R1A2A2A04003160 and 2010-0028684 ). The author thanks the Nano Material Development Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST), Republic of Korea ( 2012M3A7B4049644 ). B.K. and S.K. acknowledge the computation resources from UNIST-HPC and KISTI ( KSC-2016-C2-0003 ). Publisher Copyright: © 2016 Elsevier Ltd. All rights reserved.

PY - 2016/7/25

Y1 - 2016/7/25

N2 - Hybrids of π-conjugated polymers and single-walled carbon nanotubes (SWNTs) are an intriguing class of materials owing to their interesting electric and optoelectronic properties. Herein, we synthesized three types of 1,1′-binaphthyl-incorporated conjugated polymers with thiophene bridges. It was found that the molecular structure of the π-conjugated polymers affected the selective dispersion of individual SWNT species: the hexyl-substituted PBHT preferred (8,7) SWNT while polymers with no alkyl groups on the thiophenes (PBT and PB2T) preferred (8,6) species. Molecular dynamics (MD) simulations also revealed that the polymers were able to wrap around SWNTs and showed selective interactions with the SWNT species.

AB - Hybrids of π-conjugated polymers and single-walled carbon nanotubes (SWNTs) are an intriguing class of materials owing to their interesting electric and optoelectronic properties. Herein, we synthesized three types of 1,1′-binaphthyl-incorporated conjugated polymers with thiophene bridges. It was found that the molecular structure of the π-conjugated polymers affected the selective dispersion of individual SWNT species: the hexyl-substituted PBHT preferred (8,7) SWNT while polymers with no alkyl groups on the thiophenes (PBT and PB2T) preferred (8,6) species. Molecular dynamics (MD) simulations also revealed that the polymers were able to wrap around SWNTs and showed selective interactions with the SWNT species.

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Selective dispersion of single-walled carbon nanotubes by binaphthyl-based conjugated polymers: Integrated experimental and simulation approach

Abstract

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