Molecular Simulation of Gas Separations Sohail Murad, Chemical Engineering Department

1. 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. • .