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Chemical vapor infiltration of pyrocarbon from methane pyrolysis: kinetic modeling with texture formation

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  • ReceivedOct 1, 2018
  • AcceptedNov 29, 2018
  • PublishedDec 24, 2018

Abstract


Funding

the National Natural Science Foundation of China(51521061,51472203)

the “111” Project(Grant,No.,B08040)

and the Research Fund of State Key Laboratory of Solidification Processing(NWPU)

China(142-TZ-2016)


Acknowledgment

This work was supported by the National Natural Science Foundation of China (51521061 and 51472203), the “111” Project (B08040), and the Research Fund of State Key Laboratory of Solidification Processing (NWPU), China (142-TZ-2016).


Interest statement

The authors declare that they have no conflict of interest.


Contributions statement

Hu C and Li H designed the models; Hu C performed the modeling; Hu C, Zhang S and Li W contributed to the data analysis. Hu C and Li N wrote the paper. All authors contributed to the general discussion.


Author information

Chunxia Hu is currently a PhD student at the School of Materials Science and Engineering, Northwestern Polytechnical University. Her research focuses on the manufacturing and properties of advanced carbon/carbon composites.


Hejun Li is a professor at the School of Materials Science and Engineering, Northwestern Polytechnical University. He received his PhD degree from Harbin Institute of Technology in 1991. His current research interests include advanced carbon/carbon composites, anti-oxidation coatings, paper based friction materials and nanomaterials.


Ni Li is now working in the College of Engineering, Computer Science, and Technology, Department of Mechanical Engineering, California State University, Los Angeles, USA. She received her PhD degree from the University of Central Florida, USA, in 2013. Her current research interests include dynamics and kinematics; optimization; control; instrument; and sensor design.


Supplementary data

Supplementary information

Supporting data are available in the online version of the paper.


References

[1] Wang C, Murugadoss V, Kong J, et al. Overview of carbon nanostructures and nanocomposites for electromagnetic wave shielding. Carbon, 2018, 140696-733 CrossRef Google Scholar

[2] Li K, Zhang J. Recent advances in flexible supercapacitors based on carbon nanotubes and graphene. Sci China Mater, 2018, 61210-232 CrossRef Google Scholar

[3] Chen Y, Shi J. Mesoporous carbon biomaterials. Sci China Mater, 2015, 58241-257 CrossRef Google Scholar

[4] Chowdhury P, Sehitoglu H, Rateick R. Damage tolerance of carbon-carbon composites in aerospace application. Carbon, 2018, 126382-393 CrossRef Google Scholar

[5] Mikociak D, Blazewicz S, Michalowski J. Biological and mechanical properties of nanohydroxyapatite-containing carbon/carbon composites. Int J Appl Ceram Technol, 2012, 9468-478 CrossRef Google Scholar

[6] Cao S, Li H, Lu J, et al. Unique cytological behavior of MC3T3-E1 osteoblasts on H2O2-modified C/C composites in vitro. Sci China Mater, 2017, 60361-367 CrossRef Google Scholar

[7] Jia Y, Li K, Xue L, et al. Mechanical and electromagnetic shielding performance of carbon fiber reinforced multilayered (PyC-SiC)n matrix composites. Carbon, 2017, 111299-308 CrossRef Google Scholar

[8] Liu X, Yin X, Kong L, et al. Fabrication and electromagnetic interference shielding effectiveness of carbon nanotube reinforced carbon fiber/pyrolytic carbon composites. Carbon, 2014, 68501-510 CrossRef Google Scholar

[9] Reznik B, Hüttinger KJ. On the terminology for pyrolytic carbon. Carbon, 2002, 40621-624 CrossRef Google Scholar

[10] Benzinger W, Hüttinger KJ. Chemistry and kinetics of chemical vapor infiltration of pyrocarbon-IV. Investigation of methane/hydrogen mixtures. Carbon, 1999, 37931-940 CrossRef Google Scholar

[11] Zhang WG, Hu ZJ, Hüttinger KJ. Chemical vapor infiltration of carbon fiber felt: optimization of densification and carbon microstructure. Carbon, 2002, 402529-2545 CrossRef Google Scholar

[12] Hu ZJ, Zhang WG, Hüttinger KJ, et al. Influence of pressure, temperature and surface area/volume ratio on the texture of pyrolytic carbon deposited from methane. Carbon, 2003, 41749-758 CrossRef Google Scholar

[13] Dong GL, Hüttinger KJ. Consideration of reaction mechanisms leading to pyrolytic carbon of different textures. Carbon, 2002, 402515-2528 CrossRef Google Scholar

[14] Norinaga K, Deutschmann O, Hüttinger KJ. Analysis of gas phase compounds in chemical vapor deposition of carbon from light hydrocarbons. Carbon, 2006, 441790-1800 CrossRef Google Scholar

[15] Norinaga K, Deutschmann O. Detailed kinetic modeling of gas-phase reactions in the chemical vapor deposition of carbon from light hydrocarbons. Ind Eng Chem Res, 2007, 463547-3557 CrossRef Google Scholar

[16] Devin-Ziegler I, Fournet R, Marquaire PM. Pyrolysis of propane for CVI of pyrocarbon: Part I. Experimental and modeling study of the formation of toluene and aliphatic species. J Anal Appl Pyrolysis, 2005, 73212-230 CrossRef Google Scholar

[17] Devin-Ziegler I, Fournet R, Marquaire PM. Pyrolysis of propane for CVI of pyrocarbon: Part II. Experimental and modeling study of polyaromatic species. J Anal Appl Pyrolysis, 2005, 73231-247 CrossRef Google Scholar

[18] Devin-Ziegler I, Fournet R, Marquaire PM. Pyrolysis of propane for CVI of pyrocarbon: Part III: Experimental and modeling study of the formation of pyrocarbon. J Anal Appl Pyrolysis, 2007, 79268-277 CrossRef Google Scholar

[19] Benzinger W, Hüttinger KJ. Chemical vapour infiltration of pyrocarbon: I. Some kinetic considerations. Carbon, 1996, 341465-1471 CrossRef Google Scholar

[20] Becker A, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon—IV Pyrocarbon deposition from methane in the low temperature regime. Carbon, 1998, 36213-224 CrossRef Google Scholar

[21] Becker A, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon—V Influence of reactor volume/deposition surface area ratio. Carbon, 1998, 36225-232 CrossRef Google Scholar

[22] Brüggert M, Hu Z, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon: VI. Influence of temperature using methane as a carbon source. Carbon, 1999, 372021-2030 CrossRef Google Scholar

[23] Becker A, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon—II Pyrocarbon deposition from ethylene, acetylene and 1,3-butadiene in the low temperature regime. Carbon, 1998, 36177-199 CrossRef Google Scholar

[24] Hu C, Li H, Zhang S, et al. A molecular-level analysis of gas-phase reactions in chemical vapor deposition of carbon from methane using a detailed kinetic model. J Mater Sci, 2016, 513897-3906 CrossRef ADS Google Scholar

[25] Becker A, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon—III Pyrocarbon deposition from propylene and benzene in the low temperature regime. Carbon, 1998, 36201-211 CrossRef Google Scholar

[26] Hidaka Y, Nakamura T, Tanaka H, et al. Shock tube and modeling study of propene pyrolysis. Int J Chem Kinet, 1992, 24761-780 CrossRef Google Scholar

[27] Tsang W. Chemical kinetic data base for combustion chemistry Part V. Propene. J Phys Chem Reference Data, 1991, 20221-273 CrossRef ADS Google Scholar

[28] Marinov NM, Pitz WJ, Westbrook CK, et al. Modeling of aromatic and polycyclic aromatic hydrocarbon formation in premixed methane and ethane flames. Combust Sci Tech, 1996, 116-117211-287 CrossRef Google Scholar

[29] Richter H, Howard JB. Formation and consumption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene and benzene flames. Phys Chem Chem Phys, 2002, 42038-2055 CrossRef ADS Google Scholar

[30] Norinaga K, Deutschmann O, Saegusa N, et al. Analysis of pyrolysis products from light hydrocarbons and kinetic modeling for growth of polycyclic aromatic hydrocarbons with detailed chemistry. J Anal Appl Pyrolysis, 2009, 86148-160 CrossRef Google Scholar

[31] Gilbert RG, Luther K, Troe J. Theory of thermal unimolecular reactions in the fall-off range. II. Weak collision rate constants. Berichte der Bunsengesellschaft für physikalische Chem, 1983, 87169-177 CrossRef Google Scholar

[32] Qu Y, Su K, Wang X, et al. Reaction pathways of propene pyrolysis. J Comput Chem, 2010, 341421-1442 CrossRef PubMed Google Scholar

[33] Hu Z, Hüttinger KJ. Chemistry and kinetics of chemical vapor deposition of pyrocarbon: VIII. Carbon deposition from methane at low pressures. Carbon, 2001, 39433-441 CrossRef Google Scholar

[34] Frenklach M, Wang H. Detailed surface and gas-phase chemical kinetics of diamond deposition. Phys Rev B, 1991, 431520-1545 CrossRef ADS Google Scholar

[35] Lacroix R, Fournet R, Ziegler-Devin I, et al. Kinetic modeling of surface reactions involved in CVI of pyrocarbon obtained by propane pyrolysis. Carbon, 2010, 48132-144 CrossRef Google Scholar

[36] Tang ZP, Li AJ, Zhang ZW, et al. Chemistry and kinetics of heterogeneous reaction mechanism for chemical vapor infiltration of pyrolytic carbon from propane. Ind Eng Chem Res, 2014, 5317537-17546 CrossRef Google Scholar

[37] Li S, Petzold L. Software and algorithms for sensitivity analysis of large-scale differential algebraic systems. J Comput Appl Math, 2000, 125131-145 CrossRef ADS Google Scholar

[38] Li A, Deutschmann O. Transient modeling of chemical vapor infiltration of methane using multi-step reaction and deposition models. Chem Eng Sci, 2007, 624976-4982 CrossRef Google Scholar

[39] Manion JA, Huie RE, Levin RD, et al. NIST Chemical Kinetics Database. Available from URL: http://kinetics.nist.gov/. Google Scholar

[40] Hu ZJ, Hüttinger KJ. Mechanisms of carbon deposition—a kinetic approach. Carbon, 2002, 40624-628 CrossRef Google Scholar

[41] Farbos B, Weisbecker P, Fischer HE, et al. Nanoscale structure and texture of highly anisotropic pyrocarbons revisited with transmission electron microscopy, image processing, neutron diffraction and atomistic modeling. Carbon, 2014, 80472-489 CrossRef Google Scholar

[42] Leyssale JM, Da Costa JP, Germain C, et al. Structural features of pyrocarbon atomistic models constructed from transmission electron microscopy images. Carbon, 2012, 504388-4400 CrossRef Google Scholar

[43] He K, Robertson AW, Lee S, et al. Extended Klein edges in graphene. ACS Nano, 2014, 812272-12279 CrossRef PubMed Google Scholar

  • Figure 1

    Schematic of the reactor and the cross-section of a preform.

  • Figure 2

    Comparison of pyrocarbon deposition rates at 1 s between experimental data and simulation results from CHx(x≤4) deposition at different temperatures. Symbols represent experimental results, while the line is simulation results.

  • Figure 3

    Mole fraction variations of gas species at different residence times and different temperatures. Symbols: experimental results; dash lines: simulation results with pure homogeneous reactions and solid lines: simulation results with CHx(x≤4) deposition reaction.

  • Figure 4

    Comparison of pyrocarbon deposition rates at 1 s between experimental data and simulation results from acetylene deposition at different temperatures. Symbols represent experimental results, while the line is simulation results.

  • Figure 5

    Comparison of pyrocarbon deposition rates at 1 s between experimental data and simulation results from benzene deposition at different temperatures. Symbols represent experimental results, while the line is simulation results.

  • Figure 6

    Mole fraction variations of benzene at different residence times and different temperatures. Symbols: experimental results; dash lines: simulation results with pure homogeneous reactions and solid lines: simulation results with benzene deposition reaction.

  • Figure 7

    Variations of pyrocarbon deposition rates vs. temperature at a residence time of 1 s. Symbols are simulation results from previous heterogeneous mechanisms and experimental results and columns with different fill patterns represent pyrocarbon deposited from different species in the present mechanism.

  • Figure 8

    Mole fraction variations of gas species at different residence times and different temperatures. Symbols: experimental results; dash dot lines: simulation results with previous heterogeneous elementary reactions and solid lines: simulation results with present “apparent” homogeneous reactions.

  • Figure 9

    Schematics of pyrocarbon deposition in atoms with carbon addition from C1 (CHx(x≤4)), C2 (acetylene), C6 (aromatic hydrocarbon) and their combinations. (a–h) new atoms on zig-zag sites and (i–p) new atoms on arm-chair sites.

  • Figure 10

    Schematics of pyrocarbon formation in layers. (a) a highly-oriented layer with hexagonal rings, (b) a disordered layer with pentagon rings, (c) a disordered layer with heptagon rings, and (d) a highly-oriented layer with pentagon-heptagon pairs.

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