Details
| Original language | English |
|---|---|
| Pages (from-to) | 1540-1548 |
| Number of pages | 9 |
| Journal | Molecular simulation |
| Volume | 47 |
| Issue number | 18 |
| Early online date | 21 Oct 2021 |
| Publication status | Published - 12 Dec 2021 |
Abstract
Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report the mechanism for exfoliating graphene from graphite slabs using laser impulse. We set up a molecular dynamics model that accounts for the charge-mediated inter-atomic potential along with the forces from electromagnetic fields of a laser pulse. The role of different laser fluences on the exfoliation process of graphene quantified in terms of the interlayer energy transition, inter-layer displacement jump, and thermal shock propagation in graphene-graphite system. The simulation results confirm the exfoliation of a single layer graphene sheet for the laser power ranging from (Formula presented.) to (Formula presented.) J/nm 2. With an increase of laser fluence from (Formula presented.) to (Formula presented.) J/nm 2, there is an increase in the graphene yield via the layer-after-layer exfoliation. The bridging bond dynamics between the successive graphene layers govern the exfoliation of the second layer. The results indicate promises for producing chemical-free graphene on a large scale for industrial applications.
Keywords
- force field, graphene, Laser exfoliation, molecular dynamics
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
- Computer Science(all)
- Information Systems
- Chemical Engineering(all)
- Chemistry(all)
- Materials Science(all)
- Mathematics(all)
- Modelling and Simulation
Sustainable Development Goals
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In: Molecular simulation, Vol. 47, No. 18, 12.12.2021, p. 1540-1548.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Laser-assisted graphene layer exfoliation from graphite slab
AU - Javvaji, Brahmanandam
AU - Vasireddi, Ramakrishna
AU - Zhuang, Xiaoying
AU - Mahapatra, Debiprosad Roy
AU - Rabczuk, Timon
N1 - Funding Information: This work was supported by International Research Staff Exchange Scheme (IRSES), FP7-PEOPLE-2010-IRSES, through the project ?MultiFrac?; Aeronautical Research and Development Board (ARDB) through project ACECOST Phase-III; Defence Research and Development Organization (DRDO) Chair at IISc. DRM, BJ, RV thankfully acknowledge financial support from the Aeronautics Research & Development Board through the project ACECOST-Phase III at the Indian Institute of Science. DRM thankfully acknowledges DRDO Chair Professorship at the Indian Institute of Science during finalising this paper. BJ also acknowledges financial support as Mari Curie Visiting Researcher at Bauhaus University, Germany through the project Multiscale Fracture.
PY - 2021/12/12
Y1 - 2021/12/12
N2 - Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report the mechanism for exfoliating graphene from graphite slabs using laser impulse. We set up a molecular dynamics model that accounts for the charge-mediated inter-atomic potential along with the forces from electromagnetic fields of a laser pulse. The role of different laser fluences on the exfoliation process of graphene quantified in terms of the interlayer energy transition, inter-layer displacement jump, and thermal shock propagation in graphene-graphite system. The simulation results confirm the exfoliation of a single layer graphene sheet for the laser power ranging from (Formula presented.) to (Formula presented.) J/nm 2. With an increase of laser fluence from (Formula presented.) to (Formula presented.) J/nm 2, there is an increase in the graphene yield via the layer-after-layer exfoliation. The bridging bond dynamics between the successive graphene layers govern the exfoliation of the second layer. The results indicate promises for producing chemical-free graphene on a large scale for industrial applications.
AB - Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report the mechanism for exfoliating graphene from graphite slabs using laser impulse. We set up a molecular dynamics model that accounts for the charge-mediated inter-atomic potential along with the forces from electromagnetic fields of a laser pulse. The role of different laser fluences on the exfoliation process of graphene quantified in terms of the interlayer energy transition, inter-layer displacement jump, and thermal shock propagation in graphene-graphite system. The simulation results confirm the exfoliation of a single layer graphene sheet for the laser power ranging from (Formula presented.) to (Formula presented.) J/nm 2. With an increase of laser fluence from (Formula presented.) to (Formula presented.) J/nm 2, there is an increase in the graphene yield via the layer-after-layer exfoliation. The bridging bond dynamics between the successive graphene layers govern the exfoliation of the second layer. The results indicate promises for producing chemical-free graphene on a large scale for industrial applications.
KW - force field
KW - graphene
KW - Laser exfoliation
KW - molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85117598869&partnerID=8YFLogxK
U2 - 10.48550/arXiv.2011.13690
DO - 10.48550/arXiv.2011.13690
M3 - Article
VL - 47
SP - 1540
EP - 1548
JO - Molecular simulation
JF - Molecular simulation
SN - 0892-7022
IS - 18
ER -