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NSYSU

1. Huang, Siou-mei. Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2017, NSYSU

Combining the time-stamped force-bias Monte Carlo and simulated-annealing methods, a structural prediction procedure for activated carbon (AC) and bead shape activated carbon (BAC) of different densities and quench rates were constructed. AC models were constructed, corresponding to densities of 0.5, 0.7, and 1.3 g/cm3 and BAC models were constructed, corresponding to densities of 0.7, 0.9, and 1.1 g/cm3. The quench rates were 5 K per 30 tfMC steps and 5 K per 6,000 tfMC steps, respectively. The structural properties of these models were examined, including porosity, specific surface area and pore distribution. In addition, the tensile and compress simulations were systematically applied to those AC and BAC models. In tensile simulation, the Young's modulus and the fracture of microstructures were also investigated. The specific surface area and Young's modulus are proportional to the density of AC, but the porosity and the main distribution of pore size are inversely related. The probability distribution of the ring size shows that six-atom rings translate to four- and five- atom ring during tensile simulation. The local shear strain analysis indicates that the fractures appear adjacent to the edge of the carbon wall frame in AC and will expand vertically along the tensile axis. In compress simulation, it found that in the low density and fast quench rate of BAC, there has sufficient space to relax the stress during the the compression and exhibit wide range of strain in relax region. This study not only constructs a structural prediction procedure of AC and BAC but also provides several detailed information of internal structure and mechanical property. The results can provide useful information on the development of functional activated carbon in the future. Advisors/Committee Members: Shih-Jye Sun (chair), Shin-Pon Ju (committee member), Chuan Chen (chair), Chia-Lin Chang (chair), Jian-Ming Lu (chair).

Subjects/Keywords: mechanical property; activated carbon; tfMC; compression simulation; ensile simulation; molecular mechanics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Huang, S. (2017). Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0721117-145804

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Huang, Siou-mei. “Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics.” 2017. Thesis, NSYSU. Accessed May 27, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0721117-145804.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Huang, Siou-mei. “Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics.” 2017. Web. 27 May 2019.

Vancouver:

Huang S. Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics. [Internet] [Thesis]. NSYSU; 2017. [cited 2019 May 27]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0721117-145804.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Huang S. Predictions on Structural and Mechanical Behaviors of Activated Carbon by Molecular Mechanics. [Thesis]. NSYSU; 2017. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0721117-145804

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

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