ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites
Abstract
Irradiation of polymer films by a CO2 infrared laser under ambient conditions converts the polymer into porous graphene or laser-induced graphene (LIG). In this work, we simulate the formation of LIG from five different commercially available polymers using reactive molecular dynamics. We determined that the molecular structure of the parent polymer has a significant effect on the final graphitic structure. CO is liberated during the initial part of the LIG formation process when the polymer is converted into an amorphous structure, while H2 is evolved steadily as the amorphous structure is converted to an ordered graphitic structure. The LIG structure has out-of-plane undulations and bends due to a significant number of 5- and 7-member carbon rings present throughout the structure. We find that the simulated molecular structure compares well with recent experimental observations from the literature. We also demonstrate that the yield of LIG is higher in inert conditions, compared to environments with oxygen. Polybenzimidazole-derived LIG has the highest surface area and yield among the five polymers examined. These findings provide knowledge of LIG formation mechanisms that can be leveraged for bulk LIG applications such as sensors, electrocatalysts, microfluidics, and targeted heating for welding polymers.
- Authors:
-
[1];
[2];
[2];
[1]
- Texas A & M Univ., College Station, TX (United States)
- Pennsylvania State Univ., University Park, PA (United States)
- Publication Date:
- Research Org.:
- Univ. of Virginia, Charlottesville, VA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
- OSTI Identifier:
- 1609094
- Grant/Contract Number:
- EE0008195; CMMI-1561988
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Applied Nano Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 2; Journal ID: ISSN 2574-0970
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; laser-induced graphene; graphene; molecular dynamics; ReaxFF; multifunctional; nanocomposites; LIG
Citation Formats
Vashisth, Aniruddh, Kowalik, Małgorzata, Gerringer, Joseph C., Ashraf, Chowdhury, van Duin, Adri C. T., and Green, Micah J. ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites. United States: N. p., 2020.
Web. doi:10.1021/acsanm.9b02524.
Vashisth, Aniruddh, Kowalik, Małgorzata, Gerringer, Joseph C., Ashraf, Chowdhury, van Duin, Adri C. T., & Green, Micah J. ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites. United States. https://doi.org/10.1021/acsanm.9b02524
Vashisth, Aniruddh, Kowalik, Małgorzata, Gerringer, Joseph C., Ashraf, Chowdhury, van Duin, Adri C. T., and Green, Micah J. Mon .
"ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites". United States. https://doi.org/10.1021/acsanm.9b02524. https://www.osti.gov/servlets/purl/1609094.
@article{osti_1609094,
title = {ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites},
author = {Vashisth, Aniruddh and Kowalik, Małgorzata and Gerringer, Joseph C. and Ashraf, Chowdhury and van Duin, Adri C. T. and Green, Micah J.},
abstractNote = {Irradiation of polymer films by a CO2 infrared laser under ambient conditions converts the polymer into porous graphene or laser-induced graphene (LIG). In this work, we simulate the formation of LIG from five different commercially available polymers using reactive molecular dynamics. We determined that the molecular structure of the parent polymer has a significant effect on the final graphitic structure. CO is liberated during the initial part of the LIG formation process when the polymer is converted into an amorphous structure, while H2 is evolved steadily as the amorphous structure is converted to an ordered graphitic structure. The LIG structure has out-of-plane undulations and bends due to a significant number of 5- and 7-member carbon rings present throughout the structure. We find that the simulated molecular structure compares well with recent experimental observations from the literature. We also demonstrate that the yield of LIG is higher in inert conditions, compared to environments with oxygen. Polybenzimidazole-derived LIG has the highest surface area and yield among the five polymers examined. These findings provide knowledge of LIG formation mechanisms that can be leveraged for bulk LIG applications such as sensors, electrocatalysts, microfluidics, and targeted heating for welding polymers.},
doi = {10.1021/acsanm.9b02524},
journal = {ACS Applied Nano Materials},
number = 2,
volume = 3,
place = {United States},
year = {Mon Feb 03 00:00:00 EST 2020},
month = {Mon Feb 03 00:00:00 EST 2020}
}
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