Embed Size (px)
Citation preview
ChE/MSE 557 Lecture 1 Fall 2006 1Computational Nanoscience of Soft [email protected]
ChE/MSE 557
Computational Computational NanoscienceNanoscienceof Soft Matterof Soft Matter
Instructor: Professor Sharon C. GlotzerClass meets: Tues 3:00 - 6:00Location: Room 3336 BD, Duderstadt Center Room 3336 AC, Duderstadt Center
Fall 2006
ChE/MSE 557 Lecture 1 Fall 2006 2Computational Nanoscience of Soft [email protected]
What you will learn in this class:
• What’s nano all about?– Underlying themes of nanoscale science, engineering and
technology.
• Aspects of soft materials and the phenomena that theyexhibit.
• How soft materials are used in nanotechnology.
• How to develop theoretical models for soft matternanosystems.
ChE/MSE 557
ChE/MSE 557 Lecture 1 Fall 2006 3Computational Nanoscience of Soft [email protected]
What you will learn in this class:
• What computer simulation is.
• How simulations are used to solve models and studynanosystems.
• Which models and simulation methods and codes areuseful for which types of problems and why.
• Simulation “lingo”.
• What simulation can and cannot do.
ChE/MSE 557
ChE/MSE 557 Lecture 1 Fall 2006 4Computational Nanoscience of Soft [email protected]
My philosophy for this course:
Provide you with the background and skills necessary to• Appreciate and understand the use of simulation (and the
many simulation techniques) in materials research(esp. nanoscience and engineering of soft matter).
• Read simulation literature and evaluate it critically.
• Identify soft materials problems and problems innanoscience amenable to simulation and develop/find/useappropriate computational approaches to study them.
ChE/MSE 557
ChE/MSE 557 Lecture 1 Fall 2006 5Computational Nanoscience of Soft [email protected]
Course structure:
• Modular– Start at the smallest length scales and go up from there
• Labs during most lectures– Glotzilla downloaded onto computers in lab
• Class wiki– http://testmatdl.lci.kent.edu/matdlwiki/index.php/Main_Page
This class is being taught for the third time. I plan tointroduce many new lab modules developed over the past year.
Your constructive feedback willbe much appreciated!
ChE/MSE 557
ChE/MSE 557 Lecture 1 Fall 2006 6Computational Nanoscience of Soft [email protected]
Textbooks (not required, but helpful):Leach, Molecular Modeling: Principles and Applications, 2nd Ed.,
Prentice Hall, 2001.Frenkel and Smit, Understanding Molecular Simulation: From
Algorithms to Applications, 2nd Edition,, Academic Press, 2002.
Additional reading:Allen and Tildesley, Computer Simulation of Liquids, Clarendon Press,
Oxford, 1987.Landau and Binder, A Guide to Monte Carlo Simulations in Statistical
Physics, Cambridge University Press, 2000.Gershenfeld, The Nature of Mathematical Modeling, Cambridge University
Press, 1999.Larson, The Structure and Rheology of Complex Fluids, Oxford University
Press, 1999. Also: Review & journal articles & reports to be posted on CourseTools.
ChE/MSE 557
ChE/MSE 557 Lecture 1 Fall 2006 7Computational Nanoscience of Soft [email protected]
ChE/MSE 557
• Course requirements– Assignments
• Simulation labs and/or wiki entries• Due roughly each week• 50% of final grade
– Proposal project• Five page proposal• 25% of final grade
– Video podcast project• Team-based• Due last day of class; in class presentation• 25% of final grade
• See syllabus for due dates for labs, projects
ChE/MSE 557 Lecture 1 Fall 2006 8Computational Nanoscience of Soft [email protected]
Outline
• What is soft matter?
• What is nano all about?
• Role of soft matter in nanoscience and technology.
• Role of simulation in discovery, design, and engineering.
• Challenges for simulation of soft matter systems.
• Overview of simulation methods for nanoscience.
ChE/MSE 557 Lecture 1 Fall 2006 9Computational Nanoscience of Soft [email protected]
Soft Materials
What is soft matter?
ChE/MSE 557 Lecture 1 Fall 2006 10Computational Nanoscience of Soft [email protected]
What is Soft Matter?
• Polymers, foams, emulsions, surfactants, liquid crystals,colloids, gels, DNA, proteins, connective tissue,membranes, cells, …
• Weak interactions among molecular or supramolecularcomponents.
• Viscoelastic with complex rheology.
• Often processed as complex (non-Newtonian) fluids.
Soft materials are materials such as polymers, colloids, andbiomolecules that are typically organic and can be melted and
processed at moderate temperatures as compared withinorganic materials like metals and ceramics.
ChE/MSE 557 Lecture 1 Fall 2006 11Computational Nanoscience of Soft [email protected]
What is Soft Matter?
• Often amorphous.
• Often self-assemble from the liquid state.
• Often many levels of complexity with hierarchical,supramolecular structures.
• Can be cooperative, far from equilibrium.
• Concerned with structural arrangements, rheology,mechanical behavior.
Soft materials are materials such as polymers and biomoleculesthat are often organic and can be melted and processed at
moderate temperatures as compared with inorganic materialslike metals and ceramics.
ChE/MSE 557 Lecture 1 Fall 2006 12Computational Nanoscience of Soft [email protected]
Nanoscience and Technology
What is nano all about?
ChE/MSE 557 Lecture 1 Fall 2006 13Computational Nanoscience of Soft [email protected]
The Prefix “Nano”
The scale of things…
Thousands ofnanometers
Red blood cells -Several
micrometersacross
NanometerDNA -
2.5 nm wide
Millionsof nano-metersHead of a
pin -1-2
millimetersacross
Billionsof nano-meters
Commercialmodelingsoftware
salesman -~2 meters
tall
An atom -tenths of nm
Less than a nanometer
Nano
ChE/MSE 557 Lecture 1 Fall 2006 14Computational Nanoscience of Soft [email protected]
What is nanoscience?
Science at the nanometer scale.
The study and manipulation of physical phenomena inmatter when at least one length scale is less than
100 nanometers.
Carbon nanotube DNA Quantum dot
Where fundamental properties are defined.
ChE/MSE 557 Lecture 1 Fall 2006 15Computational Nanoscience of Soft [email protected]
What’s special about the nanoscale?
New Science
• Interfaces New phenomena not possible at the macroscale.
• Countable numbers • Soft + hard matter
DNA
2 nmgold
• Confinement
ChE/MSE 557 Lecture 1 Fall 2006 16Computational Nanoscience of Soft [email protected]
What’s special about the nanoscale?
• Unprecedented opportunities to manipulate matterat the molecular and supramolecular scale.– New strategies for designing
and making materials
Hybrid nanorod/polymermaterials for solar cells
New Engineering
Alivisatos Group, UCB
ChE/MSE 557 Lecture 1 Fall 2006 17Computational Nanoscience of Soft [email protected]
What’s special about the nanoscale?
– New strategies for designing and manufacturing devicesLab on chipMolecular pump
New Engineering
Point-ofcare handheldmedicaldiagnosticdevice
ChE/MSE 557 Lecture 1 Fall 2006 18Computational Nanoscience of Soft [email protected]
Nanotechnology
A fundamental philosophy behind nanotechnology:
Create from the bottom up!
ChE/MSE 557 Lecture 1 Fall 2006 19Computational Nanoscience of Soft [email protected]
The Big Question for Nano
• What could we humans do if wecould assemble the basic ingredientsof the material world with thesame diversity found in Nature?
• What if we could build things the wayNature does -- atom by atom andmolecule by molecule?
The field’s driving question is this:
ChE/MSE 557 Lecture 1 Fall 2006 20Computational Nanoscience of Soft [email protected]
The Nanotechnology Revolution
1913 - Tinker Toys
In the nanotechnology revolution, we will use atoms,molecules, and nanoscopic structures as the
building blocks for new materials and devices.
2006 - Nano Building Blocks
ChE/MSE 557 Lecture 1 Fall 2006 21Computational Nanoscience of Soft [email protected]
Nanoscale Building BlocksBuilding from the bottom up
CdSe
Au rods
~20 x 300 nm
1 nm
Ag
Ag
Ag
Ag
Al(OH)3 platelets
CuInS
rectangularplatelets
AuAu
SiO2
Kotov
Kotov Kotov
Mirkin
Lekkerkerker
Pinna, et al
Sun & XiaSun & Xia
C. Murphy
C. B.Murray
ChE/MSE 557 Lecture 1 Fall 2006 22Computational Nanoscience of Soft [email protected]
The Nanotechnology Revolution
The promise is enormous…
Biomimetic filtersand materialsMolecular computers
Artificial musclesand super-high strength materials
…andmuch, much, more!
ChE/MSE 557 Lecture 1 Fall 2006 23Computational Nanoscience of Soft [email protected]
Federal Investment in Nanotechnology
The National Nanotechnology Initiative
“Because of the power that will lie with our ability todesign and build physical things molecule by molecule,
there is a very real possibility that nanotechnology willbecome as socially transforming as the development ofrunning water, electricity, antibiotics, plastics, and the
integrated circuit.”
ChE/MSE 557 Lecture 1 Fall 2006 24Computational Nanoscience of Soft [email protected]
Nanoscience Today
• Still a long way to go.
• Today, the field of nanoscience and nanotechnology isroughly where the basic science and technology behindtransistors was in the late 1940s and 1950s.
• We are in an exploratory phase, and have yet tounderstand all of the scientific and engineering issues thatdefine what can happen and what can be done in thenanoscale regime.
• Nanoscience research is on the rise around the world, esp.US, UK, Japan, Korea, Singapore…
ChE/MSE 557 Lecture 1 Fall 2006 25Computational Nanoscience of Soft [email protected]
Soft matter & Nano
What role does soft matter playin the nanotechnology
revolution?
ChE/MSE 557 Lecture 1 Fall 2006 26Computational Nanoscience of Soft [email protected]
Manipulating Nano Building Blocks
• The application of nanotechnology to photonics, molecularelectronics, chemical and biological sensors, energystorage and catalysis requires manipulation of nano-objects into functional arrays and structures.
The ChallengeHow do we organize thousands or billions of these buildingblocks into predictable ordered structures for materials ordevices with useful properties and behavior?
ChE/MSE 557 Lecture 1 Fall 2006 27Computational Nanoscience of Soft [email protected]
Soft materials in nanoscience
Soft materials play a central role innanoscience and engineering.
• “Programmable” assemblers of inorganic building blocks or templates for nanostructures– DNA– Proteins– Synthetic “programmable” polymers
Molecular electronicsGuidedassemblyofnanowires
Recognition motif
S.C. Glotzer
Nanoparticle assembly via DNA
Mirkin Group at NU
DNA functionalized 8-nm and 31-nm gold nanoparticles
linked by DNA.
Recognition motif
S.C. Glotzer
Nanoparticle assembly via protein binding
S. Connolly and D. Fitzmaurice,Adv. Mat. 11(14) 1202 (1999)
Biotin functionalized 8-nm gold nanoparticles linked by streptadivin.
Stable over wide range of T and pH.
ChE/MSE 557 Lecture 1 Fall 2006 30Computational Nanoscience of Soft [email protected]
Examples of tethered nano building blocks
10nm
2-40 nm 1 nm
DNA-functionalizedgold nanoparticlesAlivisatos groupAlso: Mirkin, …
PEG-tethered POSS telechelicsMather group, UCONN
PEO-tethered C60Song, et al
ChE/MSE 557 Lecture 1 Fall 2006 31Computational Nanoscience of Soft [email protected]
Soft materials in nanoscience
Soft materials play a central role innanoscience and engineering.
• Organic building blocks– Dendrimers, surfactants, soft colloids
• Links or mortar that permanently connectinorganic building blocks together– Synthetic polymers and block copolymers
Science, 295, 2428 (2002)
CdSe nanorods inpolymer thin film
ChE/MSE 557 Lecture 1 Fall 2006 32Computational Nanoscience of Soft [email protected]
Soft materials in nanoscience
Soft materials play a central role innanoscience and engineering.
• Nanocomposites• Biocomputation and quantum computing• Bio-inspired/bio-mimetic materials:
- Superior properties- Self-assembling,
self-repairing, self-replicating, autonomous…
ChE/MSE 557 Lecture 1 Fall 2006 33Computational Nanoscience of Soft [email protected]
Biomimetic Design of Synthetic Nanostructures
Mimicking the assembly of virus particles to create bio-inspiredsynthetic nanostructures.
Adenovirus
TMV
HIV Matrix Influenza
Computational Nanoscience of Soft [email protected]
ChE/MSE 557 Lecture 1 Fall 2006 34Computational Nanoscience of Soft [email protected]
Soft materials in nanoscience
• Advances in nanoscience problems involving soft materialsrequires:
– Fundamental understanding of processes at all of therelevant length scales.
– Fundamental understanding of the integration of all theseprocesses.
– Ability to predict structures and behavior as a function ofmaterial type, processing parameters, etc.
– Design rules for creating and optimizing structures forspecific purposes, with specific desired properties.
