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Title: Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0)

Abstract

In this study, photoreactions of the dinitromethane molecule noncovalently adsorbed on the (4, 0) carbon nanotube (CNT) have been investigated by time-dependent, excited-state molecular dynamics, which takes into account simultaneous evolution of electronic excitation and nuclear positions under periodic optical excitations. It is found that desorption of molecular adsorbate from CNT surface can be controlled by UV−vis photoexcitations. In addition, it is shown that the presence of CNT substrate facilitates photodecomposition of the adsorbate molecule, related to optically controlled explosion. This model demonstrates potential of photoinduced charge transfer between the adsorbate and substrate, which can affect efficiency of desorption and decomposition reactions. This process has a potential use as a remote trigger for larger scale detonations, or as a mechanism for ‘cleaning’ CNTs of unwanted functionalisation.

Authors:
 [1];  [2]; ORCiD logo [2]
  1. Department of Chemistry and Biochemistry, North Dakota State University , Fargo, ND, USA
  2. Department of Chemistry and Biochemistry, North Dakota State University , Fargo, ND, USA; Department of Chemistry, University of South Dakota, Vermillion, SD, USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1523267
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 115; Journal Issue: 5; Journal ID: ISSN 0026-8976
Country of Publication:
United States
Language:
English

Citation Formats

Disrud, Brendon, Han, Yulun, and Kilin, Dmitri S. Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0). United States: N. p., 2017. Web. doi:10.1080/00268976.2017.1290838.
Disrud, Brendon, Han, Yulun, & Kilin, Dmitri S. Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0). United States. doi:10.1080/00268976.2017.1290838.
Disrud, Brendon, Han, Yulun, and Kilin, Dmitri S. Sat . "Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0)". United States. doi:10.1080/00268976.2017.1290838.
@article{osti_1523267,
title = {Molecular dynamics of laser-assisted decomposition of unstable molecules at the surface of carbon nanotubes: case study of CH 2 (NO 2 ) 2 on CNT(4,0)},
author = {Disrud, Brendon and Han, Yulun and Kilin, Dmitri S.},
abstractNote = {In this study, photoreactions of the dinitromethane molecule noncovalently adsorbed on the (4, 0) carbon nanotube (CNT) have been investigated by time-dependent, excited-state molecular dynamics, which takes into account simultaneous evolution of electronic excitation and nuclear positions under periodic optical excitations. It is found that desorption of molecular adsorbate from CNT surface can be controlled by UV−vis photoexcitations. In addition, it is shown that the presence of CNT substrate facilitates photodecomposition of the adsorbate molecule, related to optically controlled explosion. This model demonstrates potential of photoinduced charge transfer between the adsorbate and substrate, which can affect efficiency of desorption and decomposition reactions. This process has a potential use as a remote trigger for larger scale detonations, or as a mechanism for ‘cleaning’ CNTs of unwanted functionalisation.},
doi = {10.1080/00268976.2017.1290838},
journal = {Molecular Physics},
issn = {0026-8976},
number = 5,
volume = 115,
place = {United States},
year = {2017},
month = {3}
}

Works referenced in this record:

Sequential hydrogen dissociation from a charged Pt 13 H 24 cluster modeled by ab initio molecular dynamics
journal, August 2012

  • Meng, Qingguo; May, P. Stanley; Berry, Mary T.
  • International Journal of Quantum Chemistry, Vol. 112, Issue 24
  • DOI: 10.1002/qua.24301

Ab initio study of the photocurrent at the Au/Si metal–semiconductor nanointerface
journal, August 2014


Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface
journal, October 2013


Surface modified multi-walled carbon nanotubes in CNT/epoxy-composites
journal, March 2003


Photoinduced Charge Transfer at Interfaces of Carbon Nanotube and Lead Selenide Nanowire
journal, September 2016

  • Erck, Adam; Sapp, Wendi; Kilina, Svetlana
  • The Journal of Physical Chemistry C, Vol. 120, Issue 40
  • DOI: 10.1021/acs.jpcc.6b05571

Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives
journal, September 2016

  • Kilina, Svetlana V.; Tamukong, Patrick K.; Kilin, Dmitri S.
  • Accounts of Chemical Research, Vol. 49, Issue 10
  • DOI: 10.1021/acs.accounts.6b00196

Dispersion and alignment of carbon nanotubes in polymer matrix: A review
journal, May 2005


Heat transfer of aqueous suspensions of carbon nanotubes (CNT nanofluids)
journal, January 2006


Charge Transfer, Luminescence, and Phonon Bottleneck in TiO 2 Nanowires Computed by Eigenvectors of Liouville Superoperator
journal, August 2014

  • Huang, Shuping; Kilin, Dmitri S.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct5004093

Optical Heating and Temperature Determination of Core-Shell Gold Nanoparticles and Single-Walled Carbon Nanotube Microparticles
journal, November 2014


Bamboo-like Carbon Nanotube/Fe 3 C Nanoparticle Hybrids and Their Highly Efficient Catalysis for Oxygen Reduction
journal, January 2015

  • Yang, Wenxiu; Liu, Xiangjian; Yue, Xiaoyu
  • Journal of the American Chemical Society, Vol. 137, Issue 4
  • DOI: 10.1021/ja5129132

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Adsorption and separation of binary and ternary mixtures of SO 2 , CO 2 and N 2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations
journal, January 2016

  • Rahimi, Mahshid; Singh, Jayant K.; Müller-Plathe, Florian
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 5
  • DOI: 10.1039/C5CP06377A

Analytic solution and pulse area theorem for three-level atoms
journal, December 2015


Gas molecule adsorption in carbon nanotubes and nanotube bundles
journal, March 2002


Multiphoton absorption of HF laser photons by molecules containing a hydroxyl group
journal, August 1980

  • McAlpine, Robert D.; Evans, D. K.; McClusky, F. K.
  • The Journal of Chemical Physics, Vol. 73, Issue 3
  • DOI: 10.1063/1.440267

Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride
journal, May 2015

  • Greenfield, Margo T.; McGrane, Shawn D.; Bolme, Cindy A.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 20
  • DOI: 10.1021/acs.jpca.5b02092

Photofragmentation Pathways for Gas-Phase Lanthanide Tris(isopropylcyclopentadienyl) Complexes
journal, October 2016


Room-Temperature Gas Sensing Based on Electron Transfer between Discrete Tin Oxide Nanocrystals and Multiwalled Carbon Nanotubes
journal, June 2009

  • Lu, Ganhua; Ocola, Leonidas E.; Chen, Junhong
  • Advanced Materials, Vol. 21, Issue 24, p. 2487-2491
  • DOI: 10.1002/adma.200803536

Carbon Nanotubes: Present and Future Commercial Applications
journal, January 2013

  • De Volder, Michael F. L.; Tawfick, Sameh H.; Baughman, Ray H.
  • Science, Vol. 339, Issue 6119
  • DOI: 10.1126/science.1222453

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Ultrafast Photodissociation Dynamics of Nitromethane
journal, January 2016

  • Nelson, Tammie; Bjorgaard, Josiah; Greenfield, Margo
  • The Journal of Physical Chemistry A, Vol. 120, Issue 4
  • DOI: 10.1021/acs.jpca.5b09776

Mathematical modeling of gas desorption from a metal–organic supercontainer cavity filled with stored N 2 gas at critical limits
journal, January 2017

  • Sapp, Wendi; Gifford, Brendan; Wang, Zhenqiang
  • RSC Advances, Vol. 7, Issue 18
  • DOI: 10.1039/C6RA21876H

Carbon-Nanotube Based Electrochemical Biosensors: A Review
journal, January 2005


Gas adsorption studies of CO2 and N2 in spatially aligned double-walled carbon nanotube arrays
journal, September 2013


Infrared multiphoton decomposition of monosilane
journal, November 1981

  • Longeway, P. A.; Lampe, F. W.
  • Journal of the American Chemical Society, Vol. 103, Issue 23
  • DOI: 10.1021/ja00413a005

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
journal, May 2015


Dispersion and functionalization of carbon nanotubes for polymer-based nanocomposites: A review
journal, October 2010


Dynamic surface rearrangement and thermal stability of nitrogen functional groups on carbon nanotubes
journal, January 2008

  • Arrigo, Rosa; Hävecker, Michael; Schlögl, Robert
  • Chemical Communications, Issue 40
  • DOI: 10.1039/b812769g

Inhomogeneous Electron Gas
journal, November 1964


Adsorption of Lactate Dehydrogenase Enzyme on Carbon Nanotubes: How to Get Accurate Results for the Cytotoxicity of These Nanomaterials
journal, March 2015


Review: Carbon nanotube based electrochemical sensors for biomolecules
journal, March 2010

  • Jacobs, Christopher B.; Peairs, M. Jennifer; Venton, B. Jill
  • Analytica Chimica Acta, Vol. 662, Issue 2, p. 105-127
  • DOI: 10.1016/j.aca.2010.01.009

Non-thermal ablation of expanded polytetrafluoroethylene with an intense femtosecond-pulse laser
journal, January 2009


Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubes
journal, October 2016

  • Kryjevski, Andrei; Gifford, Brendan; Kilina, Svetlana
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4963735

Carbon nanotube based biosensors
journal, February 2015


Infrared Multiple Photon Dissociation Spectroscopy of a Gas-Phase Oxo-Molybdenum Complex with 1,2-Dithiolene Ligands
journal, July 2014

  • van Stipdonk, Michael J.; Basu, Partha; Dille, Sara A.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 29
  • DOI: 10.1021/jp503222v

Carbon nanotube decorated magnetic microspheres as an affinity matrix for biomolecules
journal, January 2013

  • Ünal, Hayriye; Niazi, Javed H.
  • Journal of Materials Chemistry B, Vol. 1, Issue 14
  • DOI: 10.1039/c3tb00563a

Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment
journal, October 2015

  • Han, Yulun; Meng, Qingguo; Rasulev, Bakhtiyor
  • The Journal of Physical Chemistry A, Vol. 119, Issue 44
  • DOI: 10.1021/acs.jpca.5b07209

First-Principles Studies of Photoinduced Charge Transfer in Noncovalently Functionalized Carbon Nanotubes
journal, August 2013

  • Chu, Iek-Heng; Kilin, Dmitri S.; Cheng, Hai-Ping
  • The Journal of Physical Chemistry C, Vol. 117, Issue 35
  • DOI: 10.1021/jp402600m

Rearrangement and thermal decomposition of nitromethane confined inside an armchair (5,5) single-walled carbon nanotube
journal, February 2010


A review of vapor grown carbon nanofiber/polymer conductive composites
journal, January 2009