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Process and Reaction Engineering PRE

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Title: Process and Reaction Engineering PRE


1
NSF Directorate for Engineering Division
of Chemical, Bioengineering, Environmental, and
Transport Systems (CBET) Chemical, Biochemical,
and Biotechnology Systems Cluster Process and
Reaction Engineering Program Director - Maria
Burka - mburka _at_ nsf.gov
  • ? Program Overview
  • ? Chemical Reaction Engineering
  • ? Chemical Process Control
  • ? Chemical Process Design
  • ? Reactive Polymer Processing
  • ? Cyber-enabled Discovery and Innovation (CDI)

2
Program Overview
Process and Reaction Engineering
  • Program supports research and educational
    projects related to
  • 1. Interactions between chemical reactions and
    transport phenomena in reactive systems, and the
    use of this information in the design of complex
    chemical and biochemical reactors (Reaction
    Engineering)
  • a. Reactive processing of polymers ,
    ceramics, and thin films
  • b. Electrochemical and photochemical
    processes of
  • engineering significance or with
    commercial potential
  • 2. Design and optimization of complex chemical
    processes (Design)
  • 3. Dynamic modeling and control of process
    systems and
  • individual process units (Control)

2
3
Chemical Reaction Engineering
  • Environmental/energy issues green chemistry
  • Developing a catalytic reactor to remove toxic
    components of landfill gas (LFG) so that LFG can
    be used as an alternate source of energy
  • Biomass gasification in supercritical water
  • Application of new CI paradigms
  • Dynamic complexity in reacting systems
  • Microreactors
  • Microreactors for nanoprecipitation
  • Electro- and photo-chemical systems
  • Reactors used in microelectronics manufacturing
    CVD, plasma reactors

3
4
Membrane Contactor Reactors for Environmental
Applications SGER
Theodore T. Tsotsis and Fokion EgolfopoulosUniver
sity of Southern California
  • Landfill gas as a potential renewable fuel
    contains 50 CH4
  • Present time, large fraction is flared. Rest
    utilized for electric
  • power generation and for medium BTU gas-type
    applications.
  • Has corrosive contaminants.
  • Develop a novel, membrane reactor (MR) based,
    integrated landfill
  • gas treatment system with an oxidation
    nanocatalyst.
  • Want to understand the catalytic combustion.
  • Develop a better fundamental understanding of
    the key technical
  • challenges and generate preliminary proof of
    concept
  • experimental data.
  • Working with industrial partners Media
    Process Technology, Inc.
  • and GC Environmental, Inc.

4
5
Low-Temperature High-Efficiency Knudsen Flow
Reactor
Stainless steel support with resistive heating
option
Outlet
5
6
Unique Aspects of the KFMR
  • The reactor operates in the Knudsen flow regime.
    This enhances the trace NMOC molecule collisions
    with the catalyst sites.
  • The device operates in a dead-end, flow-through
    mode. This eliminates the by-pass, often
    encountered with short catalytic packed-beds and
    external mass transport limitations, typically
    plaguing granular adsorbents.
  • Novel nanocatalysts are utilized. Because mass
    transfer limitations are eliminated, the
    advantage of well-dispersed nanocatalysts with
    significantly enhanced reactivities can be fully
    utilized, further improving the rate of agent
    destruction.

6
7
Stainless Steel Substrate, Intermediate and Top
Layers
Top Layer Intermediate Layer Substrate
7
8
Summary of Findings To Date
  • Composite membranes, consisting of ceramic thin
    layers deposited on SS substrates, have been
    prepared.
  • A multi-layer membrane model was experimentally
    validated it is utilized to engineer an ideal
    configuration of a thin film/PSS composite
    membrane for the proposed application.
  • Nanocatalysts have been deposited on the membrane
    films and characterized by various surface
    techniques.
  • The resulting KFMR are used to degrade toxic
    compounds in simulated LFG via catalytic
    oxidation.

8
9
Terephthalic Acid Synthesis in Hot, Liquid
WaterPhillip Savage - University of Michigan
  • Hot liquid water attractive as reaction medium
    for organic chemical synthesis inexpensive,
    non-toxic, renewable, environmentally benign and
    abundant
  • Here look at partial oxidation of p-xylene to
    make terephthalic acid
  • Past limitation solubilities of organic
    reactants often too low to give economically
    viable volumetric production rates
  • A conclusion solubility in water is not required
    to get fast reaction rates.

9
10
  • Phil Savage - University of Michigan
  • Terephthalic Acid Synthesis in Hot, Liquid Water
  • New reaction process using greener solvent
    (water instead of organic)
  • No petroleum-derived organic solvent needed
  • Eliminates production of toxic compound in
    current process
  • Demonstrated at high concentrations needed for
    high production rates
  • Discovered novel oxygen addition strategy that
    gives high product yields
  • AIChE J. 55, 710, (2009) 55, 1530, (2009)

Terephthalic Acid
p-xylene
Hot, Pressurized, Liquid Water
O
O
C
OCH2CH2O
C
n
Polyethylene terephthalate (PET)
2 H2O
3 O2
Injection Molded Products
Terephthalic Acid
p-xylene
10
11
Biomass Gasification in Supercritical
WaterPhillip Savage, University of Michigan
  • Supercritical water gasification (SCWG) of
    biomass an approach for sustainable energy
    production.
  • Gasify organic materials and compounds in water
    above its thermodynamic critical point (374 oC,
    22 MPa).
  • Use biomass (energy crops or agricultural and
    food processing waste) to produce H2 or syngas.
  • Project aim study kinetics and pathways of
    chemical reactions that govern SCWG.
  • Use to analyze, design, and optimize processes.
  • Use thick-walled glass capillary tubes as mini
    batch reactors.
  • Look at both catalyzed and uncatalyzed
    gasification.

11
12
Savage Biomass Gasification in Supercritical
Water
  • New process for making H2 from biomass
  • Energy efficient for biomass in its natural wet
    state
  • Study gasification of model compounds to
    discover reaction paths and kinetics

H2O
CO2 H2
SCW Gasification
Fuel Cell
Renewable, Carbon-Free Energy from Biomass
Gasification
  • Phenol - model compound for lignin
  • Identify quantify initial products
  • Dimerization precedes ring-opening

Lignin
12
13
GOALI Heterogeneous Catalysts for Biodiesel
Productionand Microwave-Assisted Synthesis of
Nano-Sized MaterialsSteven L. Suib, et.al.,
University of Connecticut
  • Prepare nano-sized zeolites, mesoporous
    materials, and mixtures for use in catalytic
    processes such as for biodiesel conversion, e.g.,
    for biomass conversion of glycerol to acrolein
    and alkylation of isobutane with C3-C5 olefins to
    form high octane alkylate gasoline
  • Project advances fundamental studies of growth of
    zeolites and mesoporous materials using various
    microwave methods to understand factors that
    control size and shapes of nano-materials
  • Ultimate aim improved understanding of in situ,
    ultrasonic nozzle, microwave synthesis methods
  • Advantages use non-traditional reactors,
    reduced synthesis times, produce nano-sized
    zeolites with more uniform crystal size than
    conventional methods and process is continuous.
  • Work with Lummus Technologies.

13
14
GOALI Heterogeneous Catalysts for Biodiesel
Production and Microwave-Assisted Synthesis of
Nano-Sized Materials Steven L. Suib, Anais
Espinal, Naftali Opembe, University of Connecticut
Materials prepared Ca-, Mg-, Ba- in both Oxides
and Ethoxide types. These materials have (gt90)
conversions but known Leaching Problems.
Alternatives are Spinel type MgAl2O4, NiFe2O4,
and ZnAl2O4 (see table below).
Pressure Gauge
Biodiesel Conversion
N2
Thermocouple
Gas Chromatography, ASTM Method 6584-08.
Canola Oil Methanol
  • Ongoing Research
  • Study Mechanism of Biodiesel Conversion at
    Different T, P, time.
  • Incorporate Ca-metal in Mesoporous Supports
    MCM-41, Si-TUD-1.
  • Electro-catalytic Conversion of Biofuels.
  • Thermal Fischer Tropsch Catalysis.
  • Microwave Syntheses.

HT/HP reactor Set up
Legend HT/HP High Temperature High Pressure
Reactor
14
15
Microwave Synthesis of Inorganic Materials
  • Different Inorganic Materials Synthesized using
    Microwaves (MW).
  • Use of MW to Synthesize Inorganic Materials
    Continuously.
  • Batch Reactions - MW Penetration Problems On
    Large Scale. Mitigated using a Continuous
    Process.
  • Optimizing Continuous MW Synthesis with CEM Mars
    5 of Manganese Oxide Octahedral Molecular Sieves
    (OMS-2). OMS-2 has Excellent Selectivity/Yield in
    Oxidation Catalysis.
  • Optimizing of Synthesis of NaA Zeolite by use of
    Ultrasonic Cavitation MW technique using Wavemat
    Instrument.

Wavemat
Naftali Opembe
Anais Espinal
Solvent, Size Shape Effects
CEM Mars 5
15
16
Microreactor for NanoprecipitationRodney Fox,
et.al., Iowa State University
  • Nanoparticles may be used in drug delivery
    (especially poorly water soluble drugs),
    cosmetics, dyes, medical imaging and diagnostics,
    and pesticides.
  • Looking for production methods of uniform-sized
    nanoparticles of hydrophobic organic compounds by
    an economical, scalable process.
  • A process to produce such nanoparticles is Flash
    NanoPrecipitation (FNP)
  • For FNP use microscale reactors operating in the
    turbulent flow regime have required mixing
    times to produce uniform-sized nanoparticles of
    hydrophobic organic compounds.
  • Process controlled by mixing and kinetics ?
    precisely controlled nanoparticles, can be
    rapidly manufactured at industrial scale in a
    continuous process (no long batch times, nor
    handling of large quantities of solvents).
  • Use computational fluid dynamics (CFD) model
    based on low-Reynolds-number turbulence models to
    design microreactor.
  • Validate model experimentally.

16
17
Investigation of MICROreactor for
Nanoprecipitationby computational fluid dynamics
(CFD) and micro- particle image velocimetry
(micro-PIV)Janine Chungyin Michael G.
Olsen Rodney O. FoxDepartment of Chemistry
Biological Engineering Iowa State University
NANOPRECIPITATION PROCESS
CFD SIMULATION
SCALAR-MIXING MODEL
MICRO-PIV EXPERIMENT
PIV RAW IMAGE
PIV VECTOR FIELD
17
18
Growth of Ultrathin Metal Alloy FilmsJohn G.
Ekerdt -- University of Texas at Austin
  • Ultra thin metal films on amorphous substrates
    use as electrodes, sensors, in optics, as thermal
    barriers and diffusion barriers.
  • Goal describe the interfacial and surface
    reactions that affect the evolution of the film
    as it transforms from nucleated islands to a
    coalesced, continuous film.
  • Research objective understanding of the
    enabling reactions and processes that will lead
    to the thinnest possible continuous film, and to
    an ultra thin film with amorphous character.

18
19
Growth of Ultrathin Metal Alloy FilmsJohn G.
Ekerdt -- University of Texas at Austin
The research explores CVD growth of lt 9 nm thick
amorphous metal films on amorphous substrates,
how alloying elements stabilize microstructure,
and chemical and physical methods to increase
nucleation to realize the thinnest continuous
film. Experimental studies are guided by
first-principles calculations.
Calculations predict the amorphous structure will
be more stable above 20 P, and experimentally
the value is gt15 . Image shows packing order of
Voroni polyhedra that leads to amorphous films.
Ultrathin films possible that function as a Cu
diffusion barrier.
19
20
Growth of Ultrathin Metal Alloy Films
Once a cluster nucleates the cluster/island will
grow faster than more clusters are nucleated.
Research has discovered two routes to increasing
nucleation by temporarily poisoning/blocking the
surfaces of islands preventing growth so new
nuclei are forced to form. The CO present in
Ru3(CO)12 adsorbs on Ru islands and
slows/inhibits growth by interfering with
Ru3(CO)12 adsorption. Iodine blocks the O2
coreactant needed for organometallic precursors
as illustrated. General applicability of the
blocking / inhibition / selective poisoning
approach under study.
20
21
DNA Templated Nanoelectonics NIRT John Harb,
et.al. Brigham Young University
  • Nanodevices and nanocircuits require myriad of
    electrical interconnections.
  • Problems related to design, fabrication, and
    attachment of wires between and to nanodevices.
  • Need new economically viable method for
    fabricating interconnects
  • Depend on chemistries and patterning methods that
    require relatively few process steps
  • Must be scalable to manufacturing situations.
  • Here surface chemistry is modified through
    molecular synthesis and placement
  • Metallize DNA to form nanowires
  • Make DNA origami with multiple branching points
    and thin linewidths essential for templates for
    nanoelectronic circuits
  • Have demonstrated with gold and palladium.

21
22
DNA Templated Nanoelectronics ASCENT
Nanotechnology Group, Brigham Young
University John Harb
Molecular Circuit
Surface attachment of circuit templates
Solution phase assembly of molecular circuit
templates
22
Directed metallization and addition of active
(nanotube) components
23
DNA Templated Nanoelectronicswww.et.byu.edu/jhar
b/ASCENT
Fluorescence
2) Gold nanodot anchors (lt10nm) and robust
attachment chemistry
3) AFM-based chemical patterning
1) DNA Origami (BYU)
5) Nanotube separation and simultaneous
deposition of single tubes in multiple junctions
4) Selective, continuous metallization with Pd
Au
23
24
Chemical Process Control
  • Development of Fundamental Control Algorithms
  • Model predictive control
  • Robust, adaptive, etc.
  • Application areas
  • Multiscale modeling for scale-up and control of
    new solar cell wafering process
  • Advanced process control framework for
    next-generation high-mix semiconductor
    manufacturing
  • Engineering control system paradigm for
    quantitative
  • understanding of hemostasis

24
25
An Engineering Control System Paradigm for
Quantitative Understanding of Hemostasis
Babatunde Ogunnaike, et. al., University of
Delaware
  • Goals
  • Develop and validate an engineering control
    system paradigm for blood loss regulation
    following vessel injury.
  • Use to generate hypotheses regarding effective
    treatment regimens in terms of optimal
    compensation for component malfunctions
    responsible for hemostatic disorders.
  • Characteristics
  • Multidisciplinary (engineering interacting
    significantly and synergistically with life
    sciences)
  • Theory and modeling integrated with and
    supplemented by experiments.

25
26
Results
1. Control system block diagram of hemostasis
5. Model predictions (top) and experimental data
on dynamics of ADP-induced platelet aggregation
2. Confocal microscope used to characterize
platelet aggregation
4. Avi movie of platelet spreading
3. Confocal image of purified platelets spreading
on collagen-coated coverslips
26
27
Chemical Process Design
  • Development of Fundamental Design Methodology
  • Developing global optimization methodologies
  • Application Areas
  • Cooperation-based optimization of the industrial
    gas supply chain
  • Infrastructure investment and operation decisions
    for biobased production networks
  • Robust optimization of nanoparticle synthesis in
    a supercritical CO2 process for energy
    applications
  • Multiscale modeling for scale-up and control of
    new
  • solar cell wafering process

27
28
Combinatorial CVD for Solar H2 ProductionRaymond
Adomaitis, et.al., University of Maryland
  • Goal produce H2 from solar-powered splitting of
    water sustainable energy supply
  • Solar device to be manufactured from abundant
    benign precursors
  • Virtually no manufacturing waste product.
  • Will develop new semiconductor materials and
    solar cell devices for production of H2 by
    photoelectrochemical (PEC) decomposition of water
    with a manufacturing and product lifecycle
    perspective.
  • Experimental/computational project.
  • Demonstrate model-based combinatorial CVD for
    rapid development of semiconductor materials of
    optimal efficiency for PEC applications.
  • Look at complete range of nanostructured copper
    oxide film performance, as a function of film
    morphology.
  • Apply process simulators to investigate
    feasibility of using current commercial CVD
    reactor systems as a means of shortening the path
    to commercialization of this PEC device.

28
29
Example of Research Supported Combinatorial
CVD for Solar H2 Production
R. A. Adomaitis, S. H. Ehrman - University of
Maryland
NSF-CBET-0828410
  • Goal
  • Direct solar conversion of water to H2 using a
    photoelectrochemical (PEC) process
  • Approach
  • Combinatorial chemical vapor deposition to
    identify most promising metal oxide
    semiconductors
  • Challenges
  • Understanding, simulating, and manipulating the
    complex gas-phase and surface reactions
    predicting film PEC performance

PEC cell (top left) with location of
semiconductor working electrode CVD
furnace/tubular reactor (top right) simulator
predictions (bottom left) vs. experimental
results (bottom center) film microstructure
(bottom right)
29
30
Reactive Polymer Processing
  • Paints, coatings, thin films, etc.
  • Emulsion and miniemulsion polymerization
  • Microelectronics, environment, etc.
  • Initiated chemical vapor deposition (iCVD) to
    make semiconducting, conjugated polymers for use
    in solar cells with enhanced efficiency and
    performance
  • Epoxy-Acrylate hybrid resin systems
    photopolymerizations outside the (controlled
    atmosphere) box.
  • Reaction-directed polymer nanostructures through
    self-assembly and photopolymerization.
  • Reaction engineering of covalent adaptable
    polymer networks.
  • Design of chemically self-regulated, acrylic
    coatings processes through iterative use of
    chemical quantum calculations and spectroscopic
    methods.

30
31
CAREER Engineering and Integration of Polymer
Electronic Materials for Alternative Energies
Kenneth KS Lau - Drexel University Dept of
Chemical and Biological Engineering
  • Polymer-based solar cells ? permit more
    widespread solar harvesting.
  • Problems in bulk heterojunction devices
    inefficiencies result from the mismatch of high
    band gaps of conjugated polymers with the solar
    spectrum, and generaly poor charge generation and
    cahrge transport due to structural and
    morphological defects.
  • Aim here use initiated chemical vapor deposition
    (iCVD) technologies to design, synthesize and
    integrate polymer electronic materials as viable
    photovoltaic devices.
  • iCVD single step process, deposit a solid
    polymer thin film on a substrate by thermally
    initiating the polymerization of a monomer vapor.

31
32
CAREER Engineering and Integration of Polymer
Electronic Materials for Alternative
EnergiesKenneth KS Lau Drexel University
Dept of Chemical and Biological Engineering
Overall Objective ? Create novel polymer
electronic materials through a highly
tunable synthesis process initiated chemical
vapor deposition to enhance photovoltaic
operation.
iCVD Technology
  • one step polymerization and polymer thin film
    forming
  • chemical design via liquid phase polymerization
    mechanisms
  • physical control via liquid free CVD environment

Bulk Heterojunction Cell
iCVD Reactor System and Reaction Mechanism
Dye Sensitized Solar Cell
32
33
Specific Aim ? Create robust dye sensitized
solar cell by tightly integrating iCVD polymer
electrolyte within the mesoporous titania
photoanode.
Knudsen diffusion dominates Kn500
poly(2-hydroxyethyl methacrylate) PHEMA iCVD
polymer electrolyte
iCVD produces polymers with stoichiometric
composition.
iCVD process needs to operate under reaction
limited regime to enable effective pore filling
i.e. small Thiele modulus or DaII.
RK Bose KKS Lau. Chemical Vapor Deposition 15,
150-155 (2009).
With proper control of iCVD processing
conditions, complete pore filling can be
achieved.
mass transfer limited regime results in lack of
pore filling
C60 depth profiling XPS shows transition from
pure polymer to integrated polymer-titania
structure
Complete pore filling yields enhanced DSSC
performance.
thick overlayer of iCVD PHEMA
reaction limited regime results in complete pore
filling
complete pore filling of iCVD PHEMA
within mesoporous titania
lack of pore filling within mesoporous titania
33
34
Distribution of PRE 09 Funds
Type of Grant

Investigator Init. Awards (new) 9
2,953,839 38.3 Investigator Init. Awards
(new, shared) 6 834,671
10.8 Investigator Init. Awards (cont.)
5 351,273 4.6 GOALI (new
cont.) 7 1,185,044
15.4 CAREER (new) 3 1,204,658
15.6 GRS Supplements 5
218,196 2.8 SGER/EaGER 4
397,013 5.1 REU
Supplements 17 136,286
1.8 Misc. (Panels, Conf., INT) many
435,632 5.6 Total
7,716,612 100.0
34
35
Cyber-Enabled Discovery Innovation (CDI)
  • NSF-wide activity, all directorates participating
  • Employ advances in computational concepts,
    methods, models, algorithms, and
    tools (computational thinking) for revolutionary
    science and for generating and applying new
    knowledge.
  • Transformative, multidisciplinary research
    proposals within or across the following three
    thematic areas  
  • From Data to Knowledge
  • Understanding Complexity in Natural, Built,
    and Social Systems
  • Building Virtual Organizations
  • ENG invested 12.64 million in FY09. 

35
36
CDI-Type II Extracting Population and Stochastic
Effects on Signaling Activity from Transcription
Factor ProfilesJuergen Hahn, Texas AM
University
Cell population has a major effect on signaling
activity This project develops and integrates
mathematical, computational, and experimental
approaches to partition stochastic and population
effects with the ultimate goal of developing
improved models of signal transduction pathways
Change in cell morphology of 3T3-L1 fibroblasts
under low cell density conditions. Arrows
indicate elongated structures formed only at low
densities.
  • Research involves formulation of inverse problems
    that extract transcription factor activity from
    GFP reporter cell images

36
37
CDI-Type II Extracting Population and Stochastic
Effects on Signaling Activity from Transcription
Factor ProfilesJuergen Hahn, Texas AM
University
  • Inverse problem has to consider distribution of
    the entire input data and not just
    averages/standard deviations

Fluorescence intensity profiles for the case
where (a) only the bulk average properties are
considered, and (b) fluorescence intensity
distribution among cells is taken into account
the distribution is only shown at two points in
time.
  • This research specifically addresses the
    resulting structure of the inverse problem using
    an internal decomposition framework that supports
    extension to new problem structures

37
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