Computational Nanoscience of Soft Matter

Transcription

1 ChE/MSE 557 Computational Nanoscience of Soft Matter Fall 2006 Instructor: Professor Sharon C. Glotzer Class meets: Tues 3:00-6:00 Location: Room 3336 BD, Duderstadt Center Room 3336 AC, Duderstadt Center 1

2 ChE/MSE 557 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 they exhibit. How soft materials are used in nanotechnology. How to develop theoretical models for soft matter nanosystems. 2

3 ChE/MSE 557 What you will learn in this class: What computer simulation is. How simulations are used to solve models and study nanosystems. Which models and simulation methods and codes are useful for which types of problems and why. Simulation lingo. What simulation can and cannot do. 3

4 ChE/MSE 557 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 in nanoscience amenable to simulation and develop/find/use appropriate computational approaches to study them. 4

5 ChE/MSE 557 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 This class is being taught for the third time. I plan to introduce many new lab modules developed over the past year. Your constructive feedback will be much appreciated! 5

6 ChE/MSE 557 Textbooks (not required, but helpful): Leach, Molecular Modeling: Principles and Applications, 2nd Ed., Prentice Hall, Frenkel and Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2nd Edition,, Academic Press, Additional reading: Allen and Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, Landau and Binder, A Guide to Monte Carlo Simulations in Statistical Physics, Cambridge University Press, Gershenfeld, The Nature of Mathematical Modeling, Cambridge University Press, Larson, The Structure and Rheology of Complex Fluids, Oxford University Press, Also: Review & journal articles & reports to be posted on CourseTools. 6

7 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 7

8 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. 8

9 Soft Materials What is soft matter? 9

10 What is Soft Matter? Soft materials are materials such as polymers, colloids, and biomolecules that are typically organic and can be melted and processed at moderate temperatures as compared with inorganic materials like metals and ceramics. Polymers, foams, emulsions, surfactants, liquid crystals, colloids, gels, DNA, proteins, connective tissue, membranes, cells, Weak interactions among molecular or supramolecular components. Viscoelastic with complex rheology. Often processed as complex (non-newtonian) fluids. 10

11 What is Soft Matter? Soft materials are materials such as polymers and biomolecules that are often organic and can be melted and processed at moderate temperatures as compared with inorganic materials like metals and ceramics. 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. 11

12 Nanoscience and Technology What is nano all about? 12

13 The Prefix Nano The scale of things Nano An atom - tenths of nm Less than a nanometer Nanometer DNA nm wide Thousands of nanometers Red blood cells - Several micrometers across Millions of nanometers Head of a pin millimeters across Billions of nanometers Commercial modeling software salesman - ~2 meters tall 13

14 What is nanoscience? Science at the nanometer scale. Where fundamental properties are defined. The study and manipulation of physical phenomena in matter when at least one length scale is less than 100 nanometers. Carbon nanotube DNA Quantum dot 14

15 What s special about the nanoscale? New Science New phenomena not possible at the macroscale. Interfaces Confinement Countable numbers Soft + hard matter 2 nm DNA gold 15

16 What s special about the nanoscale? New Engineering Unprecedented opportunities to manipulate matter at the molecular and supramolecular scale. New strategies for designing and making materials Alivisatos Group, UCB Hybrid nanorod/polymer materials for solar cells 16

17 What s special about the nanoscale? New Engineering New strategies for designing and manufacturing devices Molecular pump Lab on chip Point-of care handheld medical diagnostic device 17

18 Nanotechnology A fundamental philosophy behind nanotechnology: Create from the bottom up! 18

19 The Big Question for Nano The field s driving question is this: What could we humans do if we could assemble the basic ingredients of the material world with the same diversity found in Nature? What if we could build things the way Nature does -- atom by atom and molecule by molecule? 19

20 The Nanotechnology Revolution In the nanotechnology revolution, we will use atoms, molecules, and nanoscopic structures as the building blocks for new materials and devices Nano - Tinker Building Toys Blocks 20

21 Nanoscale Building Blocks Building from the bottom up C. B. Murray ~20 x 300 nm CdSe 1 nm Au rods C. Murphy Ag Sun & Xia Ag Sun & Xia Ag Ag CuInS rectangular platelets Mirkin Kotov SiO 2 Al(OH) 3 platelets Au Au Pinna, et al Kotov Kotov Lekkerkerker 21

22 The Nanotechnology Revolution The promise is enormous Molecular computers Artificial muscles and super-high strength materials Biomimetic filters and materials and much, much, more! 22

23 Federal Investment in Nanotechnology The National Nanotechnology Initiative Because of the power that will lie with our ability to design and build physical things molecule by molecule, there is a very real possibility that nanotechnology will become as socially transforming as the development of running water, electricity, antibiotics, plastics, and the integrated circuit. 23

24 Nanoscience Today Still a long way to go. Today, the field of nanoscience and nanotechnology is roughly where the basic science and technology behind transistors was in the late 1940s and 1950s. We are in an exploratory phase, and have yet to understand all of the scientific and engineering issues that define what can happen and what can be done in the nanoscale regime. Nanoscience research is on the rise around the world, esp. US, UK, Japan, Korea, Singapore 24

25 Soft matter & Nano What role does soft matter play in the nanotechnology revolution? 25

26 Manipulating Nano Building Blocks The application of nanotechnology to photonics, molecular electronics, chemical and biological sensors, energy storage and catalysis requires manipulation of nanoobjects into functional arrays and structures. The Challenge How do we organize thousands or billions of these building blocks into predictable ordered structures for materials or devices with useful properties and behavior? 26

27 Soft materials in nanoscience Soft materials play a central role in nanoscience and engineering. Programmable assemblers of inorganic building blocks or templates for nanostructures DNA Proteins Synthetic programmable polymers Recognition motif Molecular electronics Guided assembly of nanowires 27

28 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

29 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. S.C. Glotzer

30 Examples of tethered nano building blocks DNA-functionalized gold nanoparticles Alivisatos group Also: Mirkin, 10nm 2-40 nm 1 nm PEO-tethered C 60 Song, et al PEG-tethered POSS telechelics Mather group, UCONN 30

31 Soft materials in nanoscience Soft materials play a central role in nanoscience and engineering. Organic building blocks Dendrimers, surfactants, soft colloids Links or mortar that permanently connect inorganic building blocks together Synthetic polymers and block copolymers Science, 295, 2428 (2002) CdSe nanorods in polymer thin film 31

32 Soft materials in nanoscience Soft materials play a central role in nanoscience and engineering. Nanocomposites Biocomputation and quantum computing Bio-inspired/bio-mimetic materials: - Superior properties - Self-assembling, self-repairing, self-replicating, autonomous 32

33 Biomimetic Design of Synthetic Nanostructures Mimicking the assembly of virus particles to create bio-inspired synthetic nanostructures. TMV Adenovirus HIV Matrix Influenza 33

34 Soft materials in nanoscience Advances in nanoscience problems involving soft materials requires: Fundamental understanding of processes at all of the relevant length scales. Fundamental understanding of the integration of all these processes. Ability to predict structures and behavior as a function of material type, processing parameters, etc. Design rules for creating and optimizing structures for specific purposes, with specific desired properties. 34