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Molecular Dynamic Simulation of Water Desalination Across Porous Single Layer Graphene Membrane

Chogani, Alireza | 2016

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 48036 (08)
  4. University: Sharif University of Technology
  5. Department: Mechanical Engineering
  6. Advisor(s): Moosavi, Ali
  7. Abstract:
  8. In recent years carbon nanotubes and other carbon nanostructures such as graphene sheets have attracted a lot of attention due to their unique mechanical, thermal and electrical properties. These structures can be used in desalination of sea water, removal of hazardous substances from water tanks, gases separation, and so on. The nano porous single layer graphene membranes are very efficient for desalinating water due to their very low thickness. In this study, the mechanism of passing water and salt ions through nano porous single-layer graphene membrane are simulated using classical molecular dynamics. In the simulation, in order to separate salt ions from the water, the effects of applied pressure, salt concentration, pore functionalization, geometry shape and size of nano pores are investigated. Unlike previous researches, has been taking to account flexibility of the membrane. The results show that by increasing the applied pressure and diameter of the nano pores, water-flow through membrane increases, meanwhile salt rejection decreases. Also water permeability is only a function of the nano pore area for a pore with arbitrary geometry shape whereas salt rejection is a function of the nano pore hydraulic diameter. Increasing the diameter of nano pore decreases salt rejection for circular nano pores case. The trend of decreasing salt rejection by the increment of nano pore diameter by means of hydraulic definition is almost the same for noncircular pores with an arbitrary shape
  9. Keywords:
  10. Water Desalination ; Molecular Dynamic Simulation ; Graphene ; Graphine ; Nanoporous Materials ; Desalination

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