Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion

ACS Nano

Volumn 3, Issue 8, 2009, Pages 2241-2257

  Saha, Biswajit ^a   Shindo, Sho ^a   Irle, Stephan ^a,b   Morokuma, Keiji ^a  

^a KYOTO UNIVERSITY   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

Author keywords

Benzene combustion; Density functional tight binding; Dynamic self assembly; Fullerene formation; H C ratio change during combustion; Nonequilibrium dynamics; Quantum chemical molecular dynamics simulations

Indexed keywords

BENZENE COMBUSTION; DENSITY-FUNCTIONAL TIGHT-BINDING; DYNAMIC SELF-ASSEMBLY; FULLERENE FORMATION; H/C RATIO CHANGE DURING COMBUSTION; NONEQUILIBRIUM DYNAMICS; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS;

BENZENE; COMBUSTION; FULLERENES; GRAPHITE; HYDROCARBONS; HYDROGEN; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; REACTION KINETICS; SELF ASSEMBLY; SMOKE; THERMOCHEMISTRY; WAVE FUNCTIONS;

DYNAMICS;

EID: 69549108601     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn900494s     Document Type: Article

References (57)

1. 60: Buckminsterfullerene. Nature 1985, 318, 162.
2. 60 Molecule. Chem. Phys. Lett. 1990, 170, 167-170.
3. 70 in Flames. Nature 1991, 352, 139.
4. Hebgen, P.; Goel, A.; Howard, J. B.; Rainey, L. C.; Sande, J. B. V. Synthesis of Fullerenes and Fullerenic Nanostructures in Low-Pressure Benzene/Oxygen Diffusion Flame. Proc. Combust. Inst. 2000, 28, 1397-1404.
5. Goel, A.; Hebgen, P.; Sande, J. B. V.; Howard, J. B. Combustion Synthesis of Fullerenes and Fullerenic Nanostructures. Carbon 2002, 40, 177-182.
6. Alford, J. M.; Bernal, C.; Cates, M.; Diener, M. D. Fullerene Production in Sooting Flames from 1, 2, 3, 4- Tetrahydronaphthalene. Carbon 2008, 46, 1623-1625.
7. Masters of the Flame: Industrial Production of Fullerenes Becomes a Reality; Nano-c: Westwood, MA, 2004.
8. Takehara, H.; Fujiwara, M.; Arikawa, M.; Diener, M. D.; Alford, J. M. Experimental Study of Industrial Scale Fullerene Production by Combustion Synthesis. Carbon 2005, 43, 311-319.
9. Frenklach, M. Reaction Mechanism of Soot Formation in Flames. Phys. Chem. Chem. Phys. 2002, 4, 2028-2037.
10. Homann, K. H. Fullerenes and Soot FormationONew Pathways to Large Particles in Flames. Angew. Chem., Int. Ed. 1998, 37, 2434-2451.
11. 2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Simulations. Nano Lett. 2003, 3, 1657-1664. (Pubitemid 38040079)
12. 60 in Quantum Chemical Molecular Dynamics. J. Chem. Phys. 2005, 122, 014708/1-7.
13. 60 Formation Puzzle "Solved": QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self- Assembly Mechanism. J. Phys. Chem. B 2006, 110, 14531-14545.
14. Irle, S.; Zheng, G.; Wang, Z.; Morokuma, K. Theory- Experiment Relationship of the "Shrinking Hot Giant" Road of Dynamic Fullerene Self-Assembly in Hot Carbon Vapor. Nano 2007, 2, 21-30.
15. Zheng, G.; Wang, Z.; Irle, S.; Morokuma, K. Quantum Chemical Molecular Dynamics Simulations of "Shrinking" of Hot Giant Fullerenes. J. Nanosci. Nanotechnol. 2007, 7, 1662-1669.
16. 60 Buckminsterfullerene High Yields Unraveled. J. Phys. Chem. A 2008, 112, 11951-11955.
17. Huang, J. Y.; Ding, F.; Jiao, K.; Yakobson, B. I. Real Time Microscopy, Kinetics, and Mechanism of Giant Fullerene Evaporation. Phys. Rev. Lett. 2007, 99, 175503/1-4.
18. Jin, C.; Suenaga, K.; Iijima, S. In Situ Formation and Structure Tailoring of Carbon Onions by High-Resolution Transmission Electron Microscopy. J. Phys. Chem. C 2009, 113, 5043-5046.
19. Smalley, R. E. Self-Assembly of the Fullerenes. Acc. Chem. Res. 1992, 25, 98-105.
20. Ueno, Y.; Saito, S. Geometries, Stabilities, and Reactions of Carbon Clusters: Towards a Microscopic Theory of Fullerene Formation. Phys. Rev. B 2008, 77, 085403/1-11.
21. 70 Growth Mechanism. Chem. Phys. Lett. 1992, 190, 465-468.
22. 2 Carbon Clusters and Cluster- Assembled Solids. New J. Phys. 2005, 7, 1-8.
23. Dunlap, B. I. Accurate Density-Functional Calculations on Large Systems. Int. J. Quantum Chem. 1997, 64, 193-203.
24. Porezag, D.; Frauenheim, T.; Kö hler, C.; Seifert, G.; Kaschner, R. Construction of Tight-Binding-Like Potentials on the Basis of Density-Functional Theory: Application to Carbon. Phys. Rev. B 1995, 51, 12947-12957.
25. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent- Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties. Phys. Rev. B 1998, 58, 7260-7268.
26. 84 Fullerene Isomers. Chem. Phys. Lett. 2005, 412, 210-216.
27. 82. J. Mol. Model. 2007, 13, 981-986.
28. Zheng, G.; Irle, S.; Elstner, M.; Morokuma, K. Quantum Chemical Molecular Dynamics Study of Fullerene Formation from Open-Ended Carbon Nanotubes. J. Phys. Chem. A 2004, 108, 3182-3194.
29. Irle, S.; Zheng, G.; Elstner, M.; Morokuma, K. Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study. Nano Lett. 2003, 3, 465-470.
30. Brenner, D. W. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films. Phys. Rev. B 1990, 42, 9458-9471.
31. Brenner, D. W. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films. [Erratum to Document Cited in CA114(6): 53045x]. Phys. Rev. B 1992, 46, 1948.
32. Brenner, D. W. The Art and Science of an Analytical Potential. Phys. Stat. Sol. B 2000, 217, 23-40.
33. Yamaguchi, Y.; Maruyama, S. A Molecular Dynamics Simulation of the Fullerene Formation Process. Chem. Phys. Lett. 1998, 286, 336-342.
34. 2 Nanostructures in a Carbon Plasma. Phys. Rev. B 2007, 76, 134119/1-7.
35. 70 Formation in Flames. J. Phys. Chem. 1993, 97, 11001-11013.
36. Ahrens, J.; Bachmann, M.; Baum, T.; Griesheimer, J.; Kovacs, R.; Weilmü nster, P.; Homann, K. H. Fullerenes and Their Ions in Hydrocarbon Flames. Int. J. Mass Spectrosc. Ion Proc. 1994, 138, 133-148.
37. Grieco, W. J.; Lafleur, A. L.; Swallow, K. C.; Richter, H.; Taghizadeh, K.; Howard, J. B. In Fullerenes and PAH in Low- Pressure Premixed Benzene/Oxygen Flames; 27th Symposium (International) on Combustion, 1998; The Combusition Institute: 1998; pp 1669-1675.
38. Grieco, W. J.; Howard, J. B.; Rainey, L. C.; Sande, J. B. V. Fullerenic Carbon in Combustion-Generated Soot. Carbon 2000, 38, 597-614.
39. 7 Intermediates. J. Phys. Chem. A 2007, 111, 3959-3969.
40. Kislov, V. V.; Mebel, A. M. Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical. J. Phys. Chem. A 2007, 111, 3922-3931.
41. 5 SpeciesOCyclopentadiene and Cyclopentadienyl Radicals. J. Phys. Chem. A 2008, 112, 700-716.
42. Violi, A.; Venkatnathan, A. Combustion-Generated Nanoparticles Produced in a Benzene Flame: A Multiscale Approach. J. Chem. Phys. 2006, 125, 054302/1-054302/8.
43. Richter, H.; Benish, T. G.; Mazyar, O. A.; Green, W. H.; Howard, J. B. Formation of Polycyclic Aromatic Hydrocarbons and Their Radicals in a Nearly Sooting Premixed Benzene Flame. Proc. Comb. Inst. 2000, 28, 2609-2618.
44. Richter, H.; Mazyar, O. A.; Sumathi, R.; green, W. H.; Howard, J. B.; Bozzelli, J. W. Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons 1. 1- Naphthyl+Ethyne. J. Phys. Chem. A 2001, 105, 1561-1573.
45. Richter, H.; Howard, J. B. Formation and Consumption of Single Ring Aromatic Hydrocarbons and Their Precursors in Premixed Acetylene, Ethylene, and Benzene Flames. Phys. Chem. Chem. Phys. 2002, 4, 2038-2055.
46. Uc, V. H.; Alvarez-Idaboy, J. R.; Galano, A.; Garcia-Cruz, I.; Vivier-Bunge, A. Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene. J. Phys. Chem. A 2006, 110, 10155-10162.
47. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A., III. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation. J. Phys. Chem. A 2008, 112, 1040-1053.
48. Otte, N.; Scholten, M.; Thiel, W. Looking at Self-Consistent- Charge Density Functional Tight Binding from a Semiempirical Perspective. J. Phys. Chem. A 2007, 111, 5751-5755.
49. Rabuck, A. D.; Scuseria, G. E. Improving Self-Consistent Field Convergence by Varying Occupation Numbers. J. Chem. Phys. 1999, 110, 695-700.
50. DiNaro, J. L.; Howard, J. B.; Green, W. H.; Tester, J. W.; Bozzelli, J. W. Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. J. Phys. Chem. A 2000, 104, 10576-10586.
51. Alfè, M.; Apicella, B.; Barbella, R.; Tregrossi, T.; Ciajolo, A. Similarities and Dissimilarities in n-Hexane and Benzene Sooting Premixed Flames. Proc. Comb. Inst. 2007, 31, 585-591.
52. Yang, B.; Li, Y.; Wei, L.; Huang, C.; Wang, J.; Tian, Z.; Yang, R.; Sheng, L.; Zhang, Y.; Qi, F. An Experimental Study of the Premixed Benzene/Oxygen/Argon Flame with Tunable Synchrotron Photoionization. Proc. Comb. Inst. 2007, 31, 555-563. (Pubitemid 47424428)
53. Bittner, J. D.; Howard, J. B. Composition Profiles and Reaction Mechanisms in a Near-Sooting Premixed Benzene/Oxygen/Argon Flame. Proc. Comb. Inst. 1981, 18, 1105-1116.
54. Defoeux, F.; Dias, V.; Renard, C.; Tiggelen, P. J. V.; Vandooren, J. Experimental Investigation of the Structure of a Sooting Premixed Benzene/Oxygen/Argon Flame Burning at Low Pressure. Proc. Combust. Inst. 2005, 30, 1407-1415.
55. Frenklach, M.; Schuetz, C. A.; Ping, J. Migration Mechanism of Aromatic-Edge Growth. Proc. Combust. Inst. 2005, 30, 138-1396.
56. Seifert, G.; Porezag, D.; Frauenheim, T. Calculations of Molecules, Clusters, and Solids with a Simplified LCAODFT-LDA Scheme. Int. J. Quantum Chem. 1996, 58, 185-192.
57. Ohta, Y.; Okamoto, Y.; Irle, S.; Morokuma, K. Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Moleculer Dynamics Simulations. ACS Nano 2008, 2, 1437-1444.