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Modification of Repulsive and Attraction Branches of the Potential Models to Calculate the Equilibrium and Transport Properties of Liquids

Razavi Majarashin, Asghar | 2009

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 39902 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Parsafar, GHolamabbas
  7. Abstract:
  8. Several potential models such as Sutherland (ST) and square-well (SW) potential models are used for studying the equilibrium and transport properties. Near and above the inversion temperature these potential models fail to predict the second virial coefficient, so they are not applicable at high temperatures. ST and SW potential models have two different branches; one branch is related to the attraction forces and the other to the repulsive forces. Each branch has its own unique parameters, for example parameters of attraction branch are ε/k (the depth of the potential model) and λ (the width of the potential model). Repulsive branch has only one parameter, σ (the molecular diameter). Equilibrium properties are more sensitive to the ε/k and λ parameters; however, transport properties depend more strongly on the molecular diameter (σ). In this work we have introduced two new potential models, one from modification of ST potential model and other from modification of SW potential model. In these modified potential models, attraction branch parameters are assumed to be temperature dependent. Using these models we have been able to predict the second virial coefficient, accurately, even around the inversion temperature. In next step, these new potential models are combined with the previous models, in which the molecular diameter is modified. We may expect that the combined models can predict both the equilibrium and transport properties more accurately
  9. Keywords:
  10. Potential Branch Softness ; Potential Energy Function ; Transport Properties ; Potential Parameters

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