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Molecular Simulation of Gas Separations Sohail Murad, Chemical Engineering Department Prime Grant Support: US National Science Foundation. Problem Statement and Motivation. Understand The Molecular Basis For Membrane Based Gas Separations

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Molecular Simulation of Gas Separations

Sohail Murad, Chemical Engineering Department

Prime Grant Support: US National Science Foundation

Problem Statement and Motivation

  • Understand The Molecular Basis For Membrane Based Gas Separations
  • Explain At The Fundamental Molecular Level Why Membranes Allow Certain Gases To Permeate Faster than Others
  • Use This Information To Develop Strategies For Better Design Of Membrane Based Gas Separation Processes For New Applications.

Technical Approach

Key Achievements and Future Goals

  • Determine The Key Parameters/Properties Of The Membrane That Influence The Separation Efficiency
  • Use Molecular Simulations To Model The Transport Of Gases –i.e. Diffusion or Adsorption
  • Focus All Design Efforts On These Key Specifications To Improve The Design Of Membranes.
  • Use Molecular Simulations As A Quick Screening Tool For Determining The Suitability Of A Membrane For A Proposed New Separation Problem
  • Explained The Molecular Basis Of Separation of N2/O2 and N2/CO2 Mixtures Using a Range of Zeolite Membranes.
  • Used This Improved Understanding To Predict Which Membranes Would Be Effective In Separating a Given Mixture
  • Used Molecular Simulation to Explain the Separation Mechanism in Zeolite Membranes.
  • .