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Multiscale Modeling of Carbon Nanotube Synthesis in a Catalytic Chemical Vapor Deposition Reactor

Troville, Jonathan
http://rave.ohiolink.edu/etdc/view?acc_num=wright1495839218743389

Abstract Details

2017, Master of Science (MS), Wright State University, Physics.
The bottom-up analysis of Carbon Nanotube synthesis is not well understood. Specifically, the question as to how carbon adsorbs to a substrate inclusive of a sup- ported catalyst may lead to the energetically favorable structure of a hexagonal close- packed structure along the wall, or walls, of the tube. A first time simulation using COMSOL Multiphysics has been generated in order to capture the gas-phase mech- anism which leads to carbon production. It is thought that the carbon adsorbs and the walls are formed from the bottom up and the inside out for multi-wall CNTs. The studies involved accurately setting up a simulation to capture chemical kinetics, mass transport, heat transfer, and fluid flow. It is shown that a variation in inflow velocity yields a variation in efficiency of ethylene cracking in the reactor. When the residence time is increased the outlet concentration of ethylene is lowered, as expected. This means that variations in con- centrations can be accounted for through varying initial parameters. Chemical reactions involving ethylene decomposition from GRI-Mech 3.0 [4] is imported and the validity of the Troe Form chemical kinetics was tested. Using equilibrium calculations with the use of an ICE (Initial, Concentration, Equilibrium) table, 0-D studies using the high pressure limit of the rate constant and the Troe Form of the rate constant were used in separate tests for comparison. It was subse- quently showed that the Troe Form kinetics do not accurately determine the expected concentrations. The chemical species concentration, gas pressure, temperature, and velocities were calculated for a final set of approximately 32 gas-phase reactions. A nearly completed set of gas-phase and surface reactions were compiled but only the most important chemical reactions were implemented in the present studies to form a basis for future analysis. The results of the present study shows production of amorphous carbon within the gas-phase, which is not high enough for CNT growth, implying the impor- tance of surface hydrocarbon reactions in the CNT production in a CVD reactor.
Amit Sharma, Ph.D. (Advisor)
Gregory Kozlowski, Ph.D. (Committee Member)
Brent Foy, Ph.D. (Committee Member)
104 p.
Physics
computational; COMSOL; nanoscience; carbon nanotube; physics; simulations; chemistry

Recommended Citations

Citations

  • Troville, J. (2017). Multiscale Modeling of Carbon Nanotube Synthesis in a Catalytic Chemical Vapor Deposition Reactor [Master's thesis, Wright State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=wright1495839218743389

    APA Style (7th edition)

  • Troville, Jonathan. Multiscale Modeling of Carbon Nanotube Synthesis in a Catalytic Chemical Vapor Deposition Reactor. 2017. Wright State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=wright1495839218743389.

    MLA Style (8th edition)

  • Troville, Jonathan. "Multiscale Modeling of Carbon Nanotube Synthesis in a Catalytic Chemical Vapor Deposition Reactor." Master's thesis, Wright State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=wright1495839218743389

    Chicago Manual of Style (17th edition)

wright1495839218743389
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© 2017, all rights reserved.
This open access ETD is published by Wright State University and OhioLINK.