Post on 19-Jan-2016
Molecular Simulations of Nano- and Bio-Materials
Venkat Ganesan
Computations
Fluid Mechanics
Biology
Statistical Mechanics
Venkat Ganesan: CPE 3.414, 471-4856. venkat@che.utexas.edu
Research Group and Projects
Graduate Students & Projects
M. Shah: Photovoltaics and Solar Cells.Landry K: Properties of Polymer Nanocomposites.David Trombly: Protein-Polysaccharide Mixtures.C. Mahajan: Properties of Fuel Cell Membranes.Thomas Lewis: Dendrimer-DNA complexes. Postdocs
Dr. Victor Pryamitsyn: Simulations of properties of polymer nanocomposites.
Theme: Computer simulations and models to address how the synthetic chemistry controls the self-assembly and properties of polymeric, colloidal and biological materials
Recent Graduates
• Brian Besancon: Air Liquide.• Bharad Narayanan : Frito Lay, Pepsico.• Megha Surve: Shell R&D for Computational Research.• Jamie Kropka: Sandia National Laboratories.• Brad Olsen – co-advisor (Primary advisor: Rachel Segalman, UC Berkeley): Assistant Professor, MIT.• Bill Krekelberg (w/Prof. Truskett): Postdoc at UT Austin
Materials Science: The New Challenges
MolecularCharacteristics
Thermodynamic Conditions
Flow Fields (Nonequilibrium
)
Advanced Materials
Required: A fundamental understanding leading to predictive tools and models for the rational design of
new materials.
Lack of fundamental understanding of the properties of the new materials (Back to “Mix
and Shake ?”)
Fuel Cell Membranes
Proton conducting polymer membrane
(CF2)nC (CF2)n
O
O
SO3-
O
F
H+
O
O
SO3-
H+H2O
CF2
CFF3C
O
CF2CF2
SO3-H+
O
OSO3
-H+
OO
SO3-
H+
A B C
H2O
H2O
H2O
H2O
100 oC
Proton transfer throughpolymer backbone
Performance
Burning issue in fuel cell design
Can we design polymers and exploit their assembly toenhance the cell performance ?
Missing fundamental link
How does morphology determine the cell performance ?
Fuel Cell Membranes
Synthesize Polymers Evaluate Cell Performance
Develop predictive models relatingpolymer chemistry to cell performance
Prof. Bielawski (Chemistry) Prof. Manthiram (ME)
Prof. Ganesan (ChE)
Test and validateDevelop newpolymers
Funded by Office of Naval Research to develop efficient portable power sources
•Such polymers self-assemble into morphologies
Similarities between Fuel Cell, Photovoltaics andSolar Cells
•Solar cells require continuous nano-channels for transport of electrons and holes between the two electrodes• Recent idea: Use a block copolymer
donoracceptor
Design question in polymer solar cells/photovoltaics
Can we design polymers and exploit their assembly toenhance the device performance ?
Missing fundamental link
How does morphology determine the cell performance ?
What are Polymer Nanocomposites ?
Polymers (Blends,Block copolymers)
Nano-Fillers
Nanocomposites
Single- and Multi-WalledCarbon Nanotubes
Fullerenes/Buckyballs Montmorillonite
Clays
0.00 0.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16
(S
/m)
10-9
10-8
10-7
10-6
10-5
10-4
10-3
10-2
10-1
100
(tan
)-1
0.001
0.01
0.1
1
Electrical ConductivityRheology
Electrical Conductivity of Polymer-Nanotube Composites
A 108 enhancement at a loading of 0.2%!
Issues in Polymer Nanocomposites
0.00 0.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16
(S
/m)
10-9
10-8
10-7
10-6
10-5
10-4
10-3
10-2
10-1
100
(ta
n )
-10.001
0.01
0.1
1
Electrical ConductivityRheology
Polymer-Polymer Polymer-Filler
Why ? How ?
Filler-Filler
Landry
Outstanding Technical ChallengesNeed to understand phenomena over a vast span of length and time scales !!
Properties
A - nm nm mm
mm tocm
&
Tools of The Trade
Time
Length
Quantum Mechanics(Electrons)
Molecular Dynamics
(Atoms, Bonds)
Mesoscale Models
(Segments, Blobs)
Continuum Models(Fields)
Process Models(Unit Operations)
Statistical Mechanics,Models
New, novel simulationtools
Montecarlo, Molecular dynamicsincorporating atomistic details
Fundamental mechanisms of proton conduction
Research Philosophy for the Group: Provide a collaborative environment with strong interactions with complementary experimentalists and theorists to enable the students to achieve the best education and professional goals.
Experimental Collaborators• Prof. Chris Bielawski• Prof. Ram Manthiram• Prof. Al Bard• Prof. Donald Paul• Prof. Benny Freeman• Prof. Rachel Segalman (Berkeley)• Prof. Chang Ryu (RPI)
Theory Collaborators
Prof. Thomas Truskett Prof. Dima Makarov (Chemistry)