Advanced search
Publication Cover
Combustion Science and Technology Volume 176, 2004 - Issue 5-6
Submit an article Journal homepage
599
Views
59
CrossRef citations to date
0
Altmetric
Original Articles

KINETIC MONTE CARLO–MOLECULAR DYNAMICS APPROACH TO MODEL SOOT INCEPTION

Angela Violi Department of Chemical and Fuels Engineering, Salt Lake City, UT, USA
,
Adel F. Sarofim Department of Chemical and Fuels Engineering, Salt Lake City, UT, USA
&
Gregory A. Voth Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, Salt Lake City, UT, USA
Pages 991-1005 | Received 01 Oct 2003, Published online: 11 Aug 2010

Citations (59)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (4)

Laura Pascazio, Jacob W. Martin, Maria L. Botero, Mariano Sirignano, Andrea D’Anna & Markus Kraft. (2021) Mechanical Properties of Soot Particles: The Impact of Crosslinked Polycyclic Aromatic Hydrocarbons. Combustion Science and Technology 193:4, pages 643-663.
Read now
S. Iavarone, L. Pascazio, M. Sirignano, A. De Candia, A. Fierro, L. de Arcangelis & A. D'Anna. (2017) Molecular dynamics simulations of incipient carbonaceous nanoparticle formation at flame conditions. Combustion Theory and Modelling 21:1, pages 49-61.
Read now
A B Ross, K D Bartle, S Hall, J M Jones, A Williams, K Kubica, G Fynes & A Owen. (2011) Formation and emission of polycyclic aromatic hydrocarbon soot precursors during coal combustion. Journal of the Energy Institute 84:4, pages 220-226.
Read now
G. L. Agafonov, V. N. Smirnov & P. A. Vlasov. (2010) A Shock-Tube and Modeling Study of Soot Formation During Pyrolysis of Propane, Propane/Toluene and Rich Propane/Oxygen Mixtures. Combustion Science and Technology 182:11-12, pages 1645-1671.
Read now

Articles from other publishers (55)

Darson D. Li, Cheng Wang, Qing N. Chan & Guan H. Yeoh. (2022) Soot: A review of computational models at different length scales. Experimental and Computational Multiphase Flow 5:1, pages 1-14.
Crossref
James A. Rundel, Charlotte M. Thomas, Paul E. Schrader, Kevin R. Wilson, K. Olof Johansson, Ray P. Bambha & Hope A. Michelsen. (2022) Promotion of particle formation by resonance-stabilized radicals during hydrocarbon pyrolysis. Combustion and Flame 243, pages 111942.
Crossref
Haijie Xu, Xuedao Shu, Jinrong Zuo, Anmin Yin & Ying Wang. (2022) Kinetic Monte Carlo Simulation of Abnormal Grain Growth in Textured Systems with Anisotropic Grain Boundary Energy and Mobility. Materials Today Communications 30, pages 103133.
Crossref
Jacob W. Martin, Maurin Salamanca & Markus Kraft. (2022) Soot inception: Carbonaceous nanoparticle formation in flames. Progress in Energy and Combustion Science 88, pages 100956.
Crossref
José Morán, Christophe Henry, Alexandre Poux & Jérôme Yon. (2021) Impact of the maturation process on soot particle aggregation kinetics and morphology. Carbon 182, pages 837-846.
Crossref
Laura Pascazio, Jacob W. Martin, Angiras Menon, Dingyu Hou, Xiaoqing You & Markus Kraft. (2021) Aromatic penta-linked hydrocarbons in soot nanoparticle formation. Proceedings of the Combustion Institute 38:1, pages 1525-1532.
Crossref
Dingyu Hou, Qingzhao Chu, Dongping Chen, Laura Pascazio, Markus Kraft & Xiaoqing You. (2021) Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters. Proceedings of the Combustion Institute 38:1, pages 1181-1188.
Crossref
Yanghui Ye, Xinjie Luo, Cong Dong, Yousheng Xu & Zhiguo Zhang. (2020) Numerical and Experimental Investigation of Soot Suppression by Acoustic Oscillated Combustion. ACS Omega 5:37, pages 23866-23875.
Crossref
Laura Pascazio, Jacob W. Martin, Kimberly Bowal, Jethro Akroyd & Markus Kraft. (2020) Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study. Combustion and Flame 219, pages 45-56.
Crossref
Angiras Menon, Gustavo Leon, Jethro Akroyd & Markus Kraft. (2020) A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons. Combustion and Flame 217, pages 152-174.
Crossref
Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd & Markus Kraft. (2019) Dynamic polarity of curved aromatic soot precursors. Combustion and Flame 206, pages 150-157.
Crossref
Abhijeet Raj. (2019) Structural effects on the growth of large polycyclic aromatic hydrocarbons by C2H2. Combustion and Flame 204, pages 331-340.
Crossref
Cornelia Irimiea, Alessandro Faccinetto, Xavier Mercier, Ismael-Kenneth Ortega, Nicolas Nuns, Eric Therssen, Pascale Desgroux & Cristian Focsa. (2019) Unveiling trends in soot nucleation and growth: When secondary ion mass spectrometry meets statistical analysis. Carbon 144, pages 815-830.
Crossref
Enze Chen, Qian Yang, Vincent Dufour-Décieux, Carlos A. Sing-Long, Rodrigo Freitas & Evan J. Reed. (2019) Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations. The Journal of Physical Chemistry A 123:9, pages 1874-1881.
Crossref
Paolo Elvati, Kirk Turrentine & Angela Violi. (2019) The role of molecular properties on the dimerization of aromatic compounds. Proceedings of the Combustion Institute 37:1, pages 1099-1105.
Crossref
Peng Liu, Zepeng Li & William L. Roberts. (2019) The growth of PAHs and soot in the post-flame region. Proceedings of the Combustion Institute 37:1, pages 977-984.
Crossref
Serban C. Moldoveanu. 2019. Pyrolysis of Organic Molecules. Pyrolysis of Organic Molecules 35 161 .
Qian Yang, Carlos A. Sing-Long, Enze Chen & Evan J. Reed. 2019. Computational Approaches for Chemistry Under Extreme Conditions. Computational Approaches for Chemistry Under Extreme Conditions 209 227 .
Yoichiro Araki, Kaname Takahashi, Keiichi Kaga, Yasuhiro Saito, Yohsuke Matsushita, Hideyuki Aoki, Koki Era, Takayuki Aoki & Togo Yamaguchi. (2018) Influence of aliphatic side chains of aromatic hydrocarbons on soot formation: Experimental and numerical investigation. Combustion and Flame 194, pages 195-205.
Crossref
Qian Mao, Adri C.T. van Duin & K.H. Luo. (2017) Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study. Carbon 121, pages 380-388.
Crossref
J.M. Jones, A.B. Ross, E.J.S. Mitchell, A.R. Lea-Langton, A. Williams & K.D. Bartle. (2017) Organic carbon emissions from the co-firing of coal and wood in a fixed bed combustor. Fuel 195, pages 226-231.
Crossref
F. A. AtikuA. R. Lea-LangtonK. D. BartleJ. M. JonesA. Williams, I. BurnsG. Humphries. (2017) Some Aspects of the Mechanism of Formation of Smoke from the Combustion of Wood. Energy & Fuels 31:2, pages 1935-1944.
Crossref
Edward K.Y. Yapp, Clive G. Wells, Jethro Akroyd, Sebastian Mosbach, Rong Xu & Markus Kraft. (2017) Modelling PAH curvature in laminar premixed flames using a detailed population balance model. Combustion and Flame 176, pages 172-180.
Crossref
A. Stagni, A. Frassoldati, A. Cuoci, T. Faravelli & E. Ranzi. (2016) Skeletal mechanism reduction through species-targeted sensitivity analysis. Combustion and Flame 163, pages 382-393.
Crossref
Abhijeet Raj, Mariam J. Al Rashidi, Suk Ho Chung & S. Mani Sarathy. (2014) PAH Growth Initiated by Propargyl Addition: Mechanism Development and Computational Kinetics. The Journal of Physical Chemistry A 118:16, pages 2865-2885.
Crossref
Hong-Bo Zhang, Xiaoqing You, Hongmiao Wang & Chung K. Law. (2014) Dimerization of Polycyclic Aromatic Hydrocarbons in Soot Nucleation. The Journal of Physical Chemistry A 118:8, pages 1287-1292.
Crossref
Meredith B. Colket. 2013. Gas Turbine Emissions. Gas Turbine Emissions 123 153 .
J. Marquetand, M. Fischer, I. Naydenova & U. Riedel. 2013. Flow and Combustion in Advanced Gas Turbine Combustors. Flow and Combustion in Advanced Gas Turbine Combustors 205 233 .
Victor Fernandez-Alos, Justin K. Watson, Randy vander Wal & Jonathan P. Mathews. (2011) Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D. Combustion and Flame 158:9, pages 1807-1813.
Crossref
K.D. Bartle, E.M. Fitzpatrick, J.M. Jones, M.L. Kubacki, R. Plant, M. Pourkashanian, A.B. Ross & A. Williams. (2011) The combustion of droplets of liquid fuels and biomass particles. Fuel 90:3, pages 1113-1119.
Crossref
Hai Wang. (2011) Formation of nascent soot and other condensed-phase materials in flames. Proceedings of the Combustion Institute 33:1, pages 41-67.
Crossref
Steven L. Fiedler & Angela Violi. (2010) Simulation of Nanoparticle Permeation through a Lipid Membrane. Biophysical Journal 99:1, pages 144-152.
Crossref
Seung Hyun Chung & Angela Violi. (2010) Nucleation of fullerenes as a model for examining the formation of soot. The Journal of Chemical Physics 132:17.
Crossref
Russell Whitesides & Michael Frenklach. (2009) Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth. The Journal of Physical Chemistry A 114:2, pages 689-703.
Crossref
Gyami Shrestha, Samuel Traina & Christopher Swanston. (2010) Black Carbon’s Properties and Role in the Environment: A Comprehensive Review. Sustainability 2:1, pages 294-320.
Crossref
S.C. Moldoveanu. 2010. Pyrolysis of Organic Molecules with Applications to Health and Environmental Issues. Pyrolysis of Organic Molecules with Applications to Health and Environmental Issues 131 229 .
E.M. Fitzpatrick, K.D. Bartle, M.L. Kubacki, J.M. Jones, M. Pourkashanian, A.B. Ross, A. Williams & K. Kubica. (2009) The mechanism of the formation of soot and other pollutants during the co-firing of coal and pine wood in a fixed bed combustor. Fuel 88:12, pages 2409-2417.
Crossref
E. M. Fitzpatrick, J. M. Jones, M. Pourkashanian, A. B. Ross, A. Williams & K. D. Bartle. (2008) Mechanistic Aspects of Soot Formation from the Combustion of Pine Wood. Energy & Fuels 22:6, pages 3771-3778.
Crossref
Seungho Choe, Rakwoo Chang, Jonggu Jeon & Angela Violi. (2008) Molecular Dynamics Simulation Study of a Pulmonary Surfactant Film Interacting with a Carbonaceous Nanoparticle. Biophysical Journal 95:9, pages 4102-4114.
Crossref
Angela Violi. 2008. Coarse-Graining of Condensed Phase and Biomolecular Systems. Coarse-Graining of Condensed Phase and Biomolecular Systems 433 488 .
A Violi. (2008) Science-based model for particle formation from novel fuels. Journal of Physics: Conference Series 125, pages 012033.
Crossref
Pu Tian. (2008) Molecular dynamics simulations of nanoparticles. Annual Reports Section "C" (Physical Chemistry) 104, pages 142.
Crossref
Seung Hyun Chung & Angela Violi. (2007) Insights on the nanoparticle formation process in counterflow diffusion flames. Carbon 45:12, pages 2400-2410.
Crossref
Steven L. Fiedler, Sergei Izvekov & Angela Violi. (2007) The effect of temperature on nanoparticle clustering. Carbon 45:9, pages 1786-1794.
Crossref
Guillaume Blanquart & Heinz Pitsch. (2007) Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 Calculations. The Journal of Physical Chemistry A 111:28, pages 6510-6520.
Crossref
Angela Violi & Sergei Izvekov. (2007) Soot primary particle formation from multiscale coarse-grained molecular dynamics simulation. Proceedings of the Combustion Institute 31:1, pages 529-537.
Crossref
G.L. Agafonov, I. Naydenova, P.A. Vlasov & J. Warnatz. (2007) Detailed kinetic modeling of soot formation in shock tube pyrolysis and oxidation of toluene and n-heptane. Proceedings of the Combustion Institute 31:1, pages 575-583.
Crossref
Angela Violi & Arun Venkatnathan. (2006) Combustion-generated nanoparticles produced in a benzene flame: A multiscale approach. The Journal of Chemical Physics 125:5.
Crossref
Sergei Izvekov & Angela Violi. (2006) A Coarse-Grained Molecular Dynamics Study of Carbon Nanoparticle Aggregation. Journal of Chemical Theory and Computation 2:3, pages 504-512.
Crossref
Rakwoo Chang & Angela Violi. (2006) Insights into the Effect of Combustion-Generated Carbon Nanoparticles on Biological Membranes:  A Computer Simulation Study. The Journal of Physical Chemistry B 110:10, pages 5073-5083.
Crossref
Sergei Izvekov, Angela Violi & Gregory A. Voth. (2005) Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation. The Journal of Physical Chemistry B 109:36, pages 17019-17024.
Crossref
A.B. Ross, S. Junyapoon, J.M. Jones, A. Williams & K.D. Bartle. (2005) A study of different soots using pyrolysis–GC–MS and comparison with solvent extractable material. Journal of Analytical and Applied Pyrolysis 74:1-2, pages 494-501.
Crossref
Angela Violi, Gregory A. Voth & Adel F. Sarofim. (2005) The relative roles of acetylene and aromatic precursors during soot particle inception. Proceedings of the Combustion Institute 30:1, pages 1343-1351.
Crossref
Angela Violi & Gregory A. Voth. 2005. High Performance Computing and Communications. High Performance Computing and Communications 938 947 .
Angela Violi. (2004) Modeling of soot particle inception in aromatic and aliphatic premixed flames. Combustion and Flame 139:4, pages 279-287.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.