Novel nanoinformatics methods for scaling up atomistic-scale simulation of carbon nanotube synthesis

62nd IIE Annual Conference and Expo 2012

Volumn , Issue , 2012, Pages 1985-1993

  Cheng, Changqing ^a   Bukkapatnam, Satish T S ^a   Raff, Lionel M ^b   Komanduri, Ranga ^a  

^a Oklahoma State University   (United States)

^b OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

Carbon nanotube synthesis; Monte carlo; Nanoinformatics; Near stationary dynamics; Nonlinear

Indexed keywords

CARBON NANOTUBES; CHEMICAL VAPOR DEPOSITION; EXHIBITIONS; MOLECULAR DYNAMICS;

ATOMISTIC MOLECULAR DYNAMICS; ATOMISTIC-SCALE SIMULATIONS; CARBON NANOTUBE SYNTHESIS; COMPUTATIONAL OVERHEADS; GAUSSIAN PROCESS MODELS; NANOINFORMATICS; NON-STATIONARY DYNAMICS; NONLINEAR;

MONTE CARLO METHODS;

EID: 84900296082     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (48)

1. 2008, "Nanomaterials state of the market (Q3 2008): stealth success, broad impact, " Lux Research.
2. 2001, "Societal implications of nanoscience and nanotechnology, " NSF Report.
3. Chen, W. X., Tu, J. P., Wang, L. Y., Gan, H. Y., Xu, Z. D. and Zhang, X. B., 2003, "Tribological application of carbon nanotubes in a metal-based composite coating and composites, " Carbon, 41, 215-222.
4. Cheung, C. L., Hafner, J. H. and Lieber, C. M., 2000, "Carbon nanotube atomic force microscopy tips: Direct growth by chemical vapor deposition and application to high-resolution imaging, " Proceedings of the National Academy of Sciences, 97, 3809-3813.
5. Koyama, S., Haniu, H., Osaka, K., Koyama, H., Kuroiwa, N., Endo, M., Kim, Y. A. and Hayashi, T., 2006, "Medical application of carbon-nanotube- filled nanocomposites: The microcatheter, " Small, 2, 1406-1411.
6. Lee, N. S., Chung, D. S., Han, I. T., Kang, J. H., Choi, Y. S., Kim, H. Y., Park, S. H., Jin, Y. W., Yi, W. K., Yun, M. J., Jung, J. E., Lee, C. J., You, J. H., Jo, S. H., Lee, C. G. and Kim, J. M., 2001, "Application of carbon nanotubes to field emission displays, " Diamond and Related Materials, 10, 265-270.
7. Nguyen, C. V. and et al., 2001, "Carbon nanotube tip probes: stability and lateral resolution in scanning probe microscopy and application to surface science in semiconductors, " Nanotechnology, 12, 363.
8. Tans, S. J., Verschueren, A. R. M. and Dekker, C., 1998, "Room-temperature transistor based on a single carbon nanotube, " Nature, 393, 49-52.
9. Valentini, L., Armentano, I., Kenny, J. M., Cantalini, C., Lozzi, L. and Santucci, S., 2003, Sensors for sub-ppm NO2 gas detection based on carbon nanotube thin films: AIP.
10. Zhang, M., Fang, S., Zakhidov, A. A., Lee, S. B., Aliev, A. E., Williams, C. D., Atkinson, K. R. and Baughman, R. H., 2005, "Strong, transparent, multifunctional, carbon nanotube sheets, " Science, 309, 1215-1219.
11. Iijima, S., 1991, "Helical microtubules of graphitic carbon, " Nature, 354, 56-58.
12. Iijima, S. and Ichihashi, T., 1993, "Single-shell carbon nanotubes of 1-nm diameter, " Nature, 363, 603-605.
13. Kukovecz, A., Mehn, D., Nemes-Nagy, E., Szabo, R. and Kiricsi, I., 2005, "Optimization of CCVD synthesis conditions for single-wall carbon nanotubes by statistical design of experiments (DoE), " Carbon, 43, 2842-2849.
14. Vander Wal, R. L., Hall, L. J. and Berger, G. M., 2002, "Optimization of flame synthesis for carbon nanotubes using supported catalyst, " The Journal of Physical Chemistry B, 106, 13122-13132.
15. Vanyorek, L., Loche, D., Katona, H., Casula, M. F., Corrias, A., Konya, Z., Kukovecz, A. and Kiricsi, I., 2011, "Optimization of the catalytic chemical vapor deposition synthesis of multiwall carbon nanotubes on FeCo(Ni)/SiO2 Aerogel catalysts by statistical design of experiments, " The Journal of Physical Chemistry C, 115, 5894-5902.
16. Lee, C. J., Park, J., Kang, S. Y. and Lee, J. H., 2000, "Growth of well-aligned carbon nanotubes on a large area of Co-Ni co-deposited silicon oxide substrate by thermal chemical vapor deposition, " Chemical Physics Letters, 323, 554-559.
17. Ramakrishnan, M. P., 2005, "Experimental study on microwave assisted CVD growth of carbon nanotubes on silicon wafer using cobalt as a catalyst, " M.S. Thesis, Oklahoma State University, Stillwater.
18. Raghavan, D., 2005, "Synthesis of multi-walled carbon nanotubes by plasma enhanced microwave CVD using colloidal form of iron oxide as a catalyst, " M.S. Thesis, Oklahoma State University, Stillwater.
19. Lee, C. J., Park, J., Huh, Y. and Yong Lee, J., 2001, "Temperature effect on the growth of carbon nanotubes using thermal chemical vapor deposition, " Chemical Physics Letters, 343, 33-38.
20. Nidadavolu, A. G. R., 2005, "Synthesis of carbon nanotubes by microwave plasma enhanced CVD on silicon using iron as catalyst, " M.S. Thesis, Oklahoma State University.
21. Pannala, S. and Wood, R. F., 2004, "Multiscale Simulations of Carbon Nanotube Nucleation and Growth: Mesoscopic Continuum Calculations, " Journal of Nanoscience and Nanotechnology, 4, 463-470.
22. Naha, S. and Puri, I. K., 2008, "A model for catalytic growth of carbon nanotubes, " Journal of Physics D: Applied Physics, 41, 065304.
23. Ding, F., Bolton, K. and Rosen, A., 2004, "Nucleation and growth of single-walled carbon nanotubes: A molecular dynamics study, " The Journal of Physical Chemistry B, 108, 17369-17377.
24. Ding, F., Rosen, A. and Bolton, K., 2004, "Molecular dynamics study of the catalyst particle size dependence on carbon nanotube growth, " Applied Physics Letter, 121, 2775-2779.
25. Maiti, A., Brabec, C. J., Roland, C. and Bernholc, J., 1995, "Theory of carbon nanotube growth, " Physical Review B, 52, 14850.
26. Raty, J.-Y., Gygi, F. and Galli, G., 2005, "Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations, " Physical Review Letters, 95, 096103.
27. Shibuta, Y. and Maruyama, S., 2003, "Molecular dynamics simulation of formation process of single-walled carbon nanotubes by CCVD method, " Chemical Physics Letters, 382, 381-386.
28. Elliott, J. A., Hamm, M. and Shibuta, Y., 2009, "A multiscale approach for modeling the early stage growth of single and multiwall carbon nanotubes produced by a metal-catalyzed synthesis process, " Journal of Chemical Physics, 130, 034704.
29. Shibuta, Y. and Elliott, J. A., 2006, "A molecular dynamics study of the carbon catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growth, " Chemical Physics Letters, 427, 365-370.
30. Gentile, N. A., 2001, "Implicit Monte Carlo diffusion-an acceleration method for Monte Carlo time-dependent radiative transfer simulations, " J. Comput. Phys., 172, 543-571.
31. Maksym, P. A., 1988, "Fast Monte Carlo simulation of MBE growth, " Semiconductor Science and Technology, 3, 594.
32. Rocha, W. R., Coutinho, K., de Almeida, W. B. and Canuto, S., 2001, "An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water, " Chemical Physics Letters, 335, 127-133.
33. Tejima, S., Minami, K., Nakamura, S., Makino, K., Miyamoto, Y., Fujisawa, Y. and Nakamura, H., Annual report of the Earther Simulator Center, 2008.
34. Bukkapatnam, S., Kamarthi, S., Huang, Q., Zeid, A. and Komanduri, R., 2012, "Nanomanufacturing: Opportunities for Industrial Engineers, " IIE Transactions, Special Issue on Quality, Sensing and Prognostics Issues in Nanomanufacturing.
35. Ruping, K. and Sherman, B. W., 2004, "Nanoinformatics: Emerging computational tools in nanoscale research, " in Nanotech 2004: Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, 525-528.
36. Huang, Q., 2011, "Integrated nanomanufacturing and nanoinformatics for quality improvement, " in 44th CIRP Conference.
37. Park, C., Huang, J. Z., Huitink, D., Kundu, S., Mallick, B. K., Liang, J. and Ding, Y., 2011, "A multi-stage, semi-automated procedure for analyzing the morphology of nanoparticles, " IIE Transactions, Special Issue on Nano Manufacturing.
38. Dasgupta, T., Ma, C., Joseph, V. R., Wang, Z. L. and Wu, C. F. J., 2007, "Statistical modeling and analysis for robust synthesis of nanostructures, " Journal of the American Statistical Association, 18, 244-255.
39. Zeng, L., Zhou, Q., De Cicco, M., Li, X. and Zhou, S., 2011, "Quantifying boundary effect of nanoparticles in metal matrix nanocomposite fabrication processes, " IIE Transactions. Accepted.
40. Cheng, C., Bukkapatnam, S. T. S., Raff, L. M., Hagan, M. and Komanduri, R., In process. 2012, "Monte Carlo simulation of carbon nanotube nucleation and growth using nonlinear dynamic predictions, " Chemical Physics Letters.
41. Bukkapatnam, S. and Cheng, C., 2010, "Forecasting the evolution of nonlinear and nonstationary systems using recurrence-based local Gaussian process models, " Physical Review E, 82, 056206.
42. Sinnott, S. B., Andrews, R., Qian, D., Rao, A. M., Mao, Z., Dickey, E. C. and Derbyshire, F., 1999, "Model of carbon nanotube growth through chemical vapor deposition, " Chemical Physics Letters, 315, 25-30.
43. Rasmussen, C. E. and Williams, C. K. I., 2006, Gaussian Process for Machine Learning, Cambridge, MA: MIT Press.
44. Marwan, N., Carmen Romano, M., Thiel, M. and Kurths, J., 2007, "Recurrence plots for the analysis of complex systems, " Physics Reports, 438, 237-329.
45. Duy, N.-T. and Peters, J., 2008, "Local Gaussian process regression for real-time model-based robot control." IEEE/RSJ International Conference on Intelligent Robots and Systems, 380-385.
46. Girard, A., Rasmusse, C. E. and Murray-Smit, R., 2002, "Gaussian Process priors with uncertain inputs: multiple-step-ahead prediction, " Technical Report TR-2002-119.
47. Agrawal, P., Samadh, A., Raff, L., Hagan, M., Bukkapatnam, S. and Komanduri, R., 2005, "Prediction of molecular-dynamics simulation results using feedforward neural networks: reaction of a C2 dimer with an activated diamond (100) surface, " Journal of Chemical Physics, 123, 224711.
48. Lee, C. J., Lyu, S. C., Cho, Y. R., Lee, J. H. and Cho, K. I., 2001, "Diameter-controlled growth of carbon nanotubes using thermal chemical vapor deposition, " Chemical Physics Letters, 341, 245-249.