Nanotechnology Research Activities in Chemical Engineering at UIC

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Nanotechnology Research Activities in Chemical
Engineering at UIC

• Sohail Murad
• Chemical Engineering Department
• University of Illinois at Chicago

September 7, 2007
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Current Research Activities of theChemical
Engineering Faculty

• FACULTY
• Edward Funk, Adjunct Professor
• Ph.D., University of California, Berkeley, 1970
• John H. Kiefer, Professor Emeritus
• Ph.D., Cornell University, 1961
• Andreas A. Linninger, Associate Professor
• Ph.D., Vienna University of Technology, 1992
• Ying Liu, Assistant Professr
• PhD., Princeton University, 2007
• G. Ali Mansoori, Professor
• Ph.D., University of Oklahoma, 1969
• Randall J. Meyer, Assistant Professor

• RESEARCH AREAS
• Transport Phenomena Transport properties of
  fluids, Slurry transport, Multiphase fluid flow,
  Fluid mechanics of polymers, Ferrofluids and
  other Viscoelastic media.
• Thermodynamics Molecular simulation and
  Statistical mechanics of liquid mixtures,
• Superficial fluid extraction/retrograde
  condensation, Asphaltene characterization, and
  Membrane-based separations.
• Kinetics and Reaction Engineering Gas-solid
  reaction kinetics, Energy transfer processes,
  Laser diagnostics, and Combustion chemistry.
  Environmental technology and Surface chemistry.
  Catalyst preparation and characterization.
  Supported metals, and Chemical kinetics in
  automotive engine emissions.
• Biochemical Engineering Bioinstrumentation,
  Bioseparations, Biodegradable polymers,
  Nonaqueous enzymology, and Optimization of
  mycobacterial fermentations.
• Materials Microelectronic materials and
  processing, Heteroepitaxy in group IV materials,
  and in situ surface spectroscopies at interfaces.
  Combustion synthesis of ceramics and Synthesis
  in supercritical fluids.
• Product and Process Development and design,
  Computer-aided modeling and simulation, and
  Pollution prevention.
• Biomedical Engineering Hydrodynamics of the human
  brain, Microvasculation, Fluid structure
  interaction in biological tissues, and Drug
  transport.
• Nanoscience and Engineering Molecular-based study
  of matter in nanoscale, Organic nanostructures,
  Self-assembly, and Positional assembly.

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Chemical Engineering Department

• 135 Undergraduate Students
• 50 Graduate Students
• 35 PhD Students
• 3-4 Post-Doctoral Associates
• 2 Technicians

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Department of Chemical EngineeringUniversity of
Illinois at ChicagoResearch Focus Areas
Computing and information Biotechnology Materials and Nanotechnology Infrastructure and Energy/ Environ. technology
Computational fluid dynamics (CFD) Nitsche, Wedgewood, Linninger Biopharmaceuticals Turian, Linninger Drug Delivery Wedgewood, Nitsche Engineering of solid and fluid micorstructures Nitsche, Murad Advanced water treatment technology Murad, Nitsche, Wedgewood
Advanced molecular simulation Murad, Meyer, Mansoori Bioprocess engineering Turian, Oroskar Electronic and nanomaterials Takoudis, Regalbuto, Meyer Advanced and renewable energy technology Linninger, Oroskar
Advanced process design and optimization Linninger, Oroskar Bioseparations Turian, Mansoori Surface science and catalysis Regalbuto, Takoudis, Meyer Bioremediation Murad, Turian
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Current Research Projects

• Catalyst Preparation and Design
• Surface Science and Preparation
• Advanced Water Treatment Technologies
• Multi-Scale Modeling of Problems in
  Nanoscience/Technology
• Process Design and Optimization.
• Fluid Dynamics in the Brain
• Chemical Kinetics Using Laser Schlieren
• Dynamics of Droplet Collisions, Evaporation and
  Deformation
• Wettability-Driven and Interfacial Flows in
  Microfluidic Systems
• Transport Processes in Complex Fluids
  (Non-Newtonian Fluids, Slurries, Ferro-Fluids,
  Blood, Suspensions) and confined geometries
• Chemical Vapor Deposition in Electronic Devices
• Vascular Permeability and Transcytosis

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A Hierarchy of Computational Methods
Time
hours
Continuum
sec
millisec
microsec
MESO
Nitsche, Wedgewood, Turian
nanosec
MD
picosec
Jameson, Murad, Nitsche, Wedgewood
QM
femtosec
Meyer, Regalbuto, Jameson
distance
meters
micron
mm
Å
nm
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Nanotechnology Research in the Department
Chemical Engineering
R. M. Meyer Density functional theory (DFT) ab
initio quantum mechanics of
surface chemistry S. Murad Molecular dynamics
(MD) simulations L. C. Nitsche Grid-free
particle-based numerics and smoothed particle
hydrodynamics (SPH) L. E. Wedgewood Brownian
dynamics stochastic simulations
THEORETICAL (Multiscale submolecular to
continuum) EXPERIMENTAL
Y. Liu Nanoparticulate suspension
characterization, formulation and drug drug
delivery J. R. Regalbuto Catalyst preparation
synthesis and optimization
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Key Applications of Chemical Engineering
Nanotechnology Projects
ELECTROCATALYSTS Fuel cells, hybrid hydrogen
production cycles MEMBRANE SEPARATIONS Desalinati
on (zeolites), gas separations CELLULAR
BIOPHYSICS Biochemical signalling and
transcytosis DRUG DELIVERY Nanoparticulate
suspension preparation, drug loading,
characterization and rheology, magnetic fluid
drug delivery
COLLABORATIONS Argonne National
Laboratory Department of Pharmacology GRANTS
AND SPONSORSHIP National Science
Foundation Department of Energy Argonne National
Laboratory Petroleum Research Fund Industrial
Sponsors
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Advanced Membrane Based Water Treatment
Technologies Sohail Murad Prime Grant Support US
Department of Energy
Semi-permeable Membranes
Problem Statement and Motivation

• Understand The Molecular Basis For Membrane
  Based Separations
• Explain At The Fundamental Molecular Level Why
  Membranes Allow Certain Solvents To Permeate,
  While Others Are Stopped
• Use This Information To Develop Strategies For
  Better Design Of Membrane Based Separation
  Processes For New Applications.

S O L V E N T
S O L U T I O N
S O L U T I O N
Solvated Ion Clusters Prevent Ions from
Permeating the Membrane
Recycling Regions
Technical Approach
Key Achievements and Future Goals

• Explained The Molecular Basis Of Reverse Osmosis
  in a Desalination Process (Formation of Solvated
  Ionic Clusters).
• Used This Improved Understanding To Predict The
  Zeolite Membranes Would Be Effective In Removing
  A Wide Range Of Impurities From Water.
• This Prediction Was Recently Confirmed By
  Experimental Studies Carried Out In New Mexico.
• Showed That Ion Exchange Is Energetically Driven
  Rather Than Entropic. Explains The More Efficient
  Exchange Between Ca And Na In Zeolites.

• Determine The Key Parameters/Properties Of The
  Membrane That Influence The Separation Efficiency
• Use Molecular Simulations To Model The Transport
  Of Solvents And Solutes Across The Membrane?
• 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

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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.

FAU Zeolite

MFI Zeolite

CHA Zeolite

y

Zeolite
Membrane
z



x

Feed
Feed
Product
Compartment

Compartment

Compartment

(High Pressure)

(High Pressure)

(Low Pressure)

Recycling Regions

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.
• .

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Dynamics of Nanodroplet (1 nm)
Collision and Mixing
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Computational Fluid Dynamics of Ferrofluids
Problem Statement and Motivation

• Establish The Mechanical Properties And
  Microstructure of Ferrofluids Under Flow
  Conditions
• Use Ferrofluids To Test New Theories Of Complex
  Fluids And The Relation Between Mircostructure
  And Flow Behavior
• Use The Resulting Models And Understanding To
  Develop Improved Ferrofluids And New Applications
  Such Targeted Drug Delivery

Brownian Dynamics Simulation of a Ferrofluid in
Shear
Key Achievements and Future Goals
Technical Approach

• Brownian Dynamics Simulations For Spherical And
  Slender Particles Is Used To Model The
  Microstructure Of Ferrofluids
• LaGrange Multiplier Method Used To Satisfy Local
  Magnetic Field Effects
• Computer Animation And Statistical Analysis To
  Characterize Particle Dynamics
• Continuum Theory And Hindered Rotation Models To
  Model Mechanical Behavior

• Improved Understanding Of The Behavior Of
  Ferrofluids Near Solid Boundaries And The
  Application Of Boundary Conditions
• Established Relation Between Applied Magnetic
  Fields And Ferrofluid Microstructure
• Development Of Constitutive Relations Suitable
  For Design Of New Applications
• Verification Of Hindered Rotation Theory And The
  Transport Of Angular Momentum In Complex Fluids

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Flow Geometry for Simulations
Applied magnetic field affects rheology and flow
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Medical / physiological application
understanding cellular signalling mechanisms that
regulate permeability of blood vessel walls
Budding of cell membrane

• Two pathways for molecules to pass through
  vascular walls
• Transcellular / vesicular through endothelial
  cells
• Paracellular between cells in interendothelial
  junctions

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Simulations Toward Understanding Mechanisms of
Caveolar Invagination Lipid Rafts Impregnated
with Caveolin Chains
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Brownian motion of caveolin brushes exerts net
forces on cell surface, modulated by negative
charges due to phosphorilation signalling reaction
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Research Sponsors

• National Science Foundation
• Department of Energy
• American Chemical Society
• British Petroleum
• Dow Chemical Company
• Honeywell Corporation
• Sun Microcomputers
• Abbott Laboratories
• 3M Company
• Motorola
• Air Liquide
• UOP
• CBMM (Brazilian Catalyst Manufacturer)

• Collaborators
• Virginia Polytechnic
• University of Missouri
• New Mexico Tech
• University of Newcastle (Australia)
• Universite Pierre et Marie Curie (Paris)