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Ion Separation through a Y-Shaped CNT Membrane- A Molecular Dynamics Simulation

Karimi, Sajjad | 2016

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  1. Type of Document: M.Sc. Thesis
  2. Language: English
  3. Document No: 49311 (58)
  4. University: Sharif University of Technology, International Campus, Kish Island
  5. Department: Science and Engineering
  6. Advisor(s): Mousavi, Ali; Sadrhosseini, Hani
  7. Abstract:
  8. Nowadays, water desalination is a widely-used method for producing clean and fresh water. Recent researches in this area have mostly focused on Reverse Osmosis technology which is one of the most efficient technologies in water desalination. A new idea to increase the efficiency of a recently-designed reverse osmosis membrane called “Honeycomb Carbon Nanotube Membrane” is presented through molecular dynamics simulation. Although in this study only the inlet area of the honeycomb structure which is a Y-shaped entrance, is modeled and studied, but obviously, any improvement in the membrane inlet, equals better results at outlet which means a more efficient desalination process. Present thesis has studied the effect of different charge densities when these charges are applied to the Y-shaped membrane branches, and also the effects of different electric field strength which is perpendicular to the bulk fluid flow, on two main factors of desalination process; salt rejection and flow rate. The results show, adding charge to some specific atoms of the membrane can increase the percentage of separated ions at the outlet, while electric field strength is not greater than 0.8 V nm-1. Greater than this magnitude, applying negative and positive charges to the system not only does not improve the efficiency of the system, but also causes a decrement in flow rate (duration of simulation) due to the high attraction force between opposite charges which causes charged atoms and ions being cumulated at the inlet area and act as a barrier. Below this magnitude, a wide variety of different charge densities for different electric field strengths is examined and it has been shown that the most efficient desalination process happens when the electric field strength is 0.2 V nm-1 and the charge densities are 0.183 Cm-2 for one branch and -0.183 Cm-2 for the other
  9. Keywords:
  10. Reverse Osmosis ; Membranes ; Molecular Dynamic Simulation ; Desalination ; Carbon Nanotubes ; Honeycomb Structure

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