Nanocarbon condensation in detonation

Bastea, Sorin

doi:10.1038/srep42151

Title: Nanocarbon condensation in detonation

Abstract

Here, we analyze the definition of the Gibbs free energy of a nanoparticle in a reactive fluid environment, and propose an approach for predicting the size of carbon nanoparticles produced by the detonation of carbon-rich explosives that regards their condensation as a nucleation process and takes into account absolute entropy effects of the cluster population. The results are consistent with experimental observations and indicate that such entropy considerations are important for determining chemical equilibrium states in energetic materials that contain an excess of carbon. The analysis may be useful for other applications that deal with the nucleation of nanoparticles under reactive conditions.

Authors:

Bastea, Sorin ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Cente

Publication Date:: Wed Feb 08 00:00:00 EST 2017

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1395490

Report Number(s):: LLNL-JRNL-704105
Journal ID: ISSN 2045-2322; srep42151

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 7; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Chemical physics; Nanoscale materials

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                    Bastea, Sorin. Nanocarbon condensation in detonation.  United States: N. p., 2017. 
Web.  doi:10.1038/srep42151.

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                    Bastea, Sorin. Nanocarbon condensation in detonation.  United States.  https://doi.org/10.1038/srep42151

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                    Bastea, Sorin. Wed .  
"Nanocarbon condensation in detonation".  United States.  https://doi.org/10.1038/srep42151.  https://www.osti.gov/servlets/purl/1395490.

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@article{osti_1395490,

  title        = {Nanocarbon condensation in detonation},

  author       = {Bastea, Sorin},

  abstractNote = {Here, we analyze the definition of the Gibbs free energy of a nanoparticle in a reactive fluid environment, and propose an approach for predicting the size of carbon nanoparticles produced by the detonation of carbon-rich explosives that regards their condensation as a nucleation process and takes into account absolute entropy effects of the cluster population. The results are consistent with experimental observations and indicate that such entropy considerations are important for determining chemical equilibrium states in energetic materials that contain an excess of carbon. The analysis may be useful for other applications that deal with the nucleation of nanoparticles under reactive conditions.},

  doi          = {10.1038/srep42151},

  journal      = {Scientific Reports},

  number       = ,

  volume       = 7,

  place        = {United States},

  year         = {Wed Feb 08 00:00:00 EST 2017},

  month        = {Wed Feb 08 00:00:00 EST 2017}

}

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Similar Records

Title: Nanocarbon condensation in detonation

Abstract

Citation Formats

Prediction of absolute crystal-nucleation rate in hard-sphere colloids journal, February 2001

The dynamics of carbon nanostructures at detonation of condensed high explosives journal, December 2015

Detonation parameters of pressed charges of benzotrifuroxane journal, November 2013

Properties of carbon clusters in TNT detonation products: Graphite‐diamond transition journal, September 1987

Models of size-dependent nanoparticle melting tested on gold journal, August 2014

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Nonequilibrium translational-rotational effects in nucleation journal, October 2001

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Reconsiderations of Nucleation Theory journal, April 1962

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Theory and modeling of nanocarbon phase stability journal, February 2006

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The properties and applications of nanodiamonds journal, December 2011

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Melting point depression of nanosolids: Nonextensive thermodynamics approach journal, July 2007

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Phase transformations of nanometer size carbon particles in shocked hydrocarbons and explosives journal, August 2001

The Factor 1/S in the Classical Theory of Nucleation journal, June 1994

A General Theory of Heterophase Fluctuations and Pretransition Phenomena journal, July 1939

Carbon clustering in detonations journal, September 1987

Unusually tight aggregation in detonation nanodiamond: Identification and disintegration journal, July 2005

Density and Pressure in the Chapman–Jouguet Plane as Functions of Initial Density of Explosives journal, December 1966

New developments of the CARTE thermochemical code: A two-phase equation of state for nanocarbons journal, January 2016

Surface energy and hybridization studies of amorphous carbon surfaces journal, June 2008

Heat and products of detonation of cyclotetramethylenetetranitramine, 2,4,6-trinitrotoluene, nitromethane, and bis[2,2-dinitro-2-fluoroethyl]formal journal, July 1968

Equation of state for gases at high pressure journal, January 1987

A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization journal, July 2014

Nucleation and Growth Kinetics of CdSe Nanocrystals in Octadecene journal, December 2004

Synthesis and Properties of Hydrogen-Free Detonation Diamond journal, August 2014

Nucleation theorems, the statistical mechanics of molecular clusters, and a revision of classical nucleation theory journal, November 1997

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Size effect on the melting temperature of gold particles journal, June 1976

Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond journal, January 2016

Nanodiamonds book, January 2013

Synthesis, Properties and Applications of Ultrananocrystalline Diamond: Proceedings of the NATO ARW on Synthesis, Properties and Applications of Ultrananocrystalline Diamond, St. Petersburg, Russia, from 7 to 10 June 2004 book, January 2005

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Nucleation and Growth Kinetics of CdSe Nanocrystals in Octadecene journal, December 2004

Active Nanodiamond Hydrogels for Chemotherapeutic Delivery journal, November 2007

Prediction of absolute crystal-nucleation rate in hard-sphere colloids journal, February 2001

A General Theory of Heterophase Fluctuations and Pretransition Phenomena journal, July 1939

Molecular dynamics and kinetic study of carbon coagulation in the release wave of detonation products journal, February 2012

Aggregation kinetics of detonation nanocarbon journal, May 2012

Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene journal, June 2015

Resolution of the Problems of Replacement Free Energy, 1 / S , and Internal Consistency in Nucleation Theory by Consideration of the Length Scale for Mixing Entropy journal, June 1997

Origin of the Failure of Classical Nucleation Theory: Incorrect Description of the Smallest Clusters journal, April 2007

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects journal, May 2005

Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products preprint, January 2011

Nonequilibrium Translational-Rotational Effects in Nucleation text, January 2001

Hot Spot Chemistry in Several Polymer‐Bound Explosives under Nanosecond Shock Conditions journal, November 2019

Detonation synthesis of carbon nano-onions via liquid carbon condensation journal, August 2019

Ultrafast shock synthesis of nanocarbon from a liquid precursor journal, January 2020

Shock initiation of explosives: High temperature hot spots explained journal, August 2017

Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C 3 O 2 ) under extreme conditions—A ReaxFF study journal, September 2018

Reactive flow modeling of the polymer bonded explosive LX-17 double shock experiments journal, September 2018

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Detonation synthesis of carbon nano-onions via liquid carbon condensation journal, August 2019

Ultrafast shock synthesis of nanocarbon from a liquid precursor journal, January 2020

A Velocity-Entropy Invariance theorem for the Chapman-Jouguet detonation preprint, January 2020

Prediction of absolute crystal-nucleation rate in hard-sphere colloids
journal, February 2001

The dynamics of carbon nanostructures at detonation of condensed high explosives
journal, December 2015

Detonation parameters of pressed charges of benzotrifuroxane
journal, November 2013

Properties of carbon clusters in TNT detonation products: Graphite‐diamond transition
journal, September 1987

Models of size-dependent nanoparticle melting tested on gold
journal, August 2014

Molecular dynamics and kinetic study of carbon coagulation in the release wave of detonation products
journal, February 2012

Nonequilibrium translational-rotational effects in nucleation
journal, October 2001

Mechanisms of Nucleation and Growth of Nanoparticles in Solution
journal, July 2014

Catalytic behaviour of dense hot water
journal, March 2009

Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products
journal, October 2011

Reconsiderations of Nucleation Theory
journal, April 1962

Aggregation kinetics of detonation nanocarbon
journal, May 2012

Synthesis of ultradispersed diamond in detonation waves
journal, January 1989

Carbon clustering kinetics in detonation wave propagation
journal, July 1999

Theory and modeling of nanocarbon phase stability
journal, February 2006

A statistical mechanical theory of chemically reacting multiphase mixtures: Application to the detonation properties of PETN
journal, August 1984

The properties and applications of nanodiamonds
journal, December 2011

Interplay between Structure and Size in a Critical Crystal Nucleus
journal, June 2005

Shock compression of liquid carbon monoxide and methane to 90 GPa (900 kbar)
journal, September 1981

Active Nanodiamond Hydrogels for Chemotherapeutic Delivery
journal, November 2007

Melting point depression of nanosolids: Nonextensive thermodynamics approach
journal, July 2007

Nano-Calphad: extension of the Calphad method to systems with nano-phases and complexions
journal, August 2012

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations
journal, October 2009

Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene
journal, June 2015

Explicit Gibbs free energy equation of state applied to the carbon phase diagram
journal, April 2000

Effect of substrates on the melting temperature of gold nanoparticles
journal, March 2007

Diamonds in detonation soot
journal, June 1988

Phase transformations of nanometer size carbon particles in shocked hydrocarbons and explosives
journal, August 2001

The Factor 1/S in the Classical Theory of Nucleation
journal, June 1994

A General Theory of Heterophase Fluctuations and Pretransition Phenomena
journal, July 1939

Carbon clustering in detonations
journal, September 1987

Unusually tight aggregation in detonation nanodiamond: Identification and disintegration
journal, July 2005

Density and Pressure in the Chapman–Jouguet Plane as Functions of Initial Density of Explosives
journal, December 1966

New developments of the CARTE thermochemical code: A two-phase equation of state for nanocarbons
journal, January 2016

Surface energy and hybridization studies of amorphous carbon surfaces
journal, June 2008

Heat and products of detonation of cyclotetramethylenetetranitramine, 2,4,6-trinitrotoluene, nitromethane, and bis[2,2-dinitro-2-fluoroethyl]formal
journal, July 1968

Equation of state for gases at high pressure
journal, January 1987

A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization
journal, July 2014

Nucleation and Growth Kinetics of CdSe Nanocrystals in Octadecene
journal, December 2004

Synthesis and Properties of Hydrogen-Free Detonation Diamond
journal, August 2014

Nucleation theorems, the statistical mechanics of molecular clusters, and a revision of classical nucleation theory
journal, November 1997

Structure of a Steady‐State Plane Detonation Wave with Finite Reaction Rate
journal, November 1954

Size, volume fraction, and nucleation of Stober silica nanoparticles
journal, October 2003

Size effect on the melting temperature of gold particles
journal, June 1976

Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond
journal, January 2016

Nanodiamonds
book, January 2013

Synthesis, Properties and Applications of Ultrananocrystalline Diamond: Proceedings of the NATO ARW on Synthesis, Properties and Applications of Ultrananocrystalline Diamond, St. Petersburg, Russia, from 7 to 10 June 2004
book, January 2005

Nano-Calphad: extension of the Calphad method to systems with nano-phases and complexions
journal, August 2012

Surface energy and hybridization studies of amorphous carbon surfaces
journal, June 2008

Nucleation and Growth Kinetics of CdSe Nanocrystals in Octadecene
journal, December 2004

Active Nanodiamond Hydrogels for Chemotherapeutic Delivery
journal, November 2007

Prediction of absolute crystal-nucleation rate in hard-sphere colloids
journal, February 2001

A General Theory of Heterophase Fluctuations and Pretransition Phenomena
journal, July 1939

Molecular dynamics and kinetic study of carbon coagulation in the release wave of detonation products
journal, February 2012

Aggregation kinetics of detonation nanocarbon
journal, May 2012

Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene
journal, June 2015

Resolution of the Problems of Replacement Free Energy, $1 / S$ , and Internal Consistency in Nucleation Theory by Consideration of the Length Scale for Mixing Entropy
journal, June 1997

Origin of the Failure of Classical Nucleation Theory: Incorrect Description of the Smallest Clusters
journal, April 2007

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
journal, May 2005

Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products
preprint, January 2011

Nonequilibrium Translational-Rotational Effects in Nucleation
text, January 2001

Hot Spot Chemistry in Several Polymer‐Bound Explosives under Nanosecond Shock Conditions
journal, November 2019

Detonation synthesis of carbon nano-onions via liquid carbon condensation
journal, August 2019

Ultrafast shock synthesis of nanocarbon from a liquid precursor
journal, January 2020

Shock initiation of explosives: High temperature hot spots explained
journal, August 2017

Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C ₃ O ₂ ) under extreme conditions—A ReaxFF study
journal, September 2018

Reactive flow modeling of the polymer bonded explosive LX-17 double shock experiments
journal, September 2018

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Detonation synthesis of carbon nano-onions via liquid carbon condensation
journal, August 2019

Ultrafast shock synthesis of nanocarbon from a liquid precursor
journal, January 2020

A Velocity-Entropy Invariance theorem for the Chapman-Jouguet detonation
preprint, January 2020