Molecular Simulation of Gas SeparationsSohail Murad, Chemical Engineering Department

Prime Grant Support: US National Science Foundation

Problem Statement and Motivation

Technical ApproachKey Achievements and Future Goals

• 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.

• 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.

.

Zeolite Membrane

y z

x

Feed Compartment (High Pressure)

Feed Compartment (High Pressure)

Product Compartment (Low Pressure)

Recycling Regions

FAU Zeolite MFI Zeolite CHA Zeolite