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Performance Modeling of Nano-Porous Monolayers in Water Desalination Using Molecular Dynamics Simulations Approach

Mehrdad, Mohammad | 2020

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 53777 (08)
  4. University: Sharif University of Technology
  5. Department: Mechanical Engineering
  6. Advisor(s): Moosavi, Ali; Nejat, Hossein
  7. Abstract:
  8. Water plays an essential role in the daily lives of humans, plants, and animals. Due to the lack of safe water on the planet, in recent years there have been many challenges in the field of water treatment, which has made water desalination technology always one of the most advanced technologies. The most advanced technology in this field is the use of nanotechnology in water and wastewater treatment, especially the use of Membrane processes such as reverse osmosis. Unlike conventional reverse osmosis membranes, nanoporous membranes can ensure rapid water transfer during the displacement process. The purpose of this thesis is to introduce new monolayers that have an incredible performance in desalination systems with the intrinsic cavities and functional groups in their cavities. In this paper, the performance of graphene-n membranes (n=3, 4, 5) along with the functional groups of fluorine (F), hydrogen (H), amine (NH3+), and carboxyl (COO-) and carbon nitride membranes, including g-C4N3, g-C6N6, g-C3N4, and g-C2N, have been investigated. The performance of all membranes was determined using the Molecular Dynamics simulation. Also, the effect of initial spatial and velocity conditions, applied pressures, applied strains, different membrane dimensions, and various salt concentrations on the performance of desalination systems have been investigated. Considering all the conditions, the graphene-4 membrane with flora (F) functional groups with a permeability of 16.83 L/cm2/day/MPa and an ion rejection of 100%, seems to be the best graphene membrane for desalination. Also, the g-C6N6 membrane with an applied strain of 12% has the best performance in current desalination systems. The highest recorded permeability for this membrane is 54.16 L/cm2/day/MPa with a thorough ion rejection. Its water permeability is one order of magnitudegreater than other one-atom-thick membranes
  9. Keywords:
  10. Water Desalination ; Molecular Dynamic Simulation ; Graphene ; Graphine ; Desalination ; Nanoporous Monolayers ; Hydrated Ion’s Structures ; Carbon Nitride Membranes ; Nanoporous Membrane

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