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Calculation of Effective Pair Potential Function by Using Pressure−Temperature−Volume Data

Namdari, Fatemeh | 2010

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 40924 (04)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Parsafar, Gholamabbas
  7. Abstract:
  8. In this work, by considering the medium effects and adding the long−range interactions to the isolated pair potential, the concept of the extended effective pair potential of the Lennard−Jones (12, 6, 3) has been purposed for dense systems. Due to lack of any information regarding the parameters of this potential for any fluid, the purpose of this work is to introduce a new method to calculate these parameters using experimental pVT data. Since the extended potential of Lennard− Jones (12, 6, 3) is a general function based on which that an equation of state can be derived (equation of state III) predicts many properties of dense systems that no deviation is observed. Also it doesn’t have any limitation for temperature and density (except near the critical point). In order to obtain the effective pair potential of the (12, 6, 3), the isothermal curves versus are plotted by using experimental pVT data and the parameters of equation of state III are achieved. Then the parameters and their temperature dependencies are used to calculate the potential parameters. By obtaining the potential parameters, the effective pair potential are calculate for Ne, Ar, H2, N2 and H2O at several different temperatures. Also it is shown for these compounds, the depth of the potential well reduces and the average intermolecular distance of which the potential is zero, increases, when the temperature raised. In addition, the effective pair potential and isolated pair potential for are compared.

  9. Keywords:
  10. Potential Parameters ; State Equation ; Effective Pair Potential ; Lennard-Jones Extended Potential (3,6,12)

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