Chem-Semi-NIST Modeling

1. Chem-Semi-NIST Modeling C. Michael Garner Technology Strategy

2. Meeting Goals • Identify critical needs to develop nanomaterial modeling capabilities that are accurate and valid over multiple length & time scales that: • Support the common modeling needs of both industries • Develop a Research Needs Document • Develop a plan to engage and follow up with funding agencies, National Labs, NIST, and others. Technology Strategy

3. May 24 Draft Agenda • 8:00 Introductions • 8:15 Meeting Goals • 8:45 Synthesis of Nano-structured Materials (Chair: Sadasivan Shankar, Scribe: Dave Roberts) • Modeling of carbon nanotube growth and resulting nanostructure • Modeling: Jack Wells, ORNL & Giulia Galli • Experimental: Ageeth Bol, Renu Sharma • 11:15 Lunch • 11:45 Nanomaterial Surface Chemical Reactivity (Chair: Anne Chaka, Scribe Susan Fitzwater) • (Catalyst, nanoparticles, surface reactivity) • Modeling: Emily Carter • Experimental: Wayne Goodman & Renu Sharma (In situ TEM of catalyst) • 2:15 Break • 2:30 Nanomechanical & Interface Properties (Chair: Steve Lustig, Scribe: Ravi Prasad) • Mechanical properties of nanostructures • Hard-hard, hard-soft & soft-soft interface properties • Modeling: Lyle Levine & Steve Plimpton • Experimental: Chris Li USC & Matthew Begley • 5:00 Summarize Results • 5:30 Review & Day 2 Agenda Technology Strategy

4. May 25 Draft Agenda • 8:00 Introductions • 8:15 Meeting Goals • 8:45 Electronic Properties & Transport (Chair Francois Leonard) Scribe: Susan Fitzwater • Beyond LDA for prediction of properties of excited states (Excitons, etc) (100s-1000s of atoms) contacts • -Scope nanoparticles, nanodots, nanowires, molecules (surface interactions) • Modeling: Jerry Bernholc • Experimental: Michael Fuhrer & Mark Reed • 11:15 Lunch • 11:45 Self Assembled Material Properties (Mechanical, Electronic, & magnetic) (Chair Joey Storer Scribe: Dan Herr) • Modeling: Sharon Glotzer & Juan DePablo • Experimental: Tom Russell • 2:15 Review Meeting & Next Steps • 2:45 Meeting Feedback • 3:00 Close Technology Strategy

5. Modeling Thrust Discussion Format • Chair Presentation: Statement of the problem • Fundamental understanding and modeling capabilities required • -State of Modeling & Research Needs (1-2 Presentations) • -Supporting experiments & characterization (1-2 presentations) • -Barriers • -Discussion & Needs • -Next Steps Technology Strategy

6. Next Steps and Interaction Model Options • Meeting May 24-25 • Finalize Research “Grand Challenge” Documents: June 15 • One Page for each Challenge • One Page Executive Summary for all challenges • Jointly Submit Challenges to NNI, NIST & DOE Mgt.: June 30 • Present “Challenges” to Appropriate NSEC Centers • Review Challenges at SNB Annual Reviews • Status & Progress • Potential Interaction Models • Integrated MD-MT Modeling at NIST or DOE Labs? • NSEC Establish User Community • Joint Industry reviews of Progress • Add Chemical Industry Reps to Semiconductor CWG2 • Industrial Assignees to Project NIST, DOE, or NSEC/MRSEC Technology Strategy

7. Modeling over Multiple Length & Timescales What characterization is needed to develop the model? What Experiments Have been done or Can be done What experimental results are needed to develop the model? What characterization results exist and what can be done? Synthesis Metrology & Characterization What experiments are Realistic. Technology Strategy The Communications Needed

8. Common Chemical & Semiconductor Industry Modeling Needs • Synthesis Modeling • Synthesis of nanostructured materials (1) • Self Assembly (Micelle, block co-polymer) (1) • What is needed to enable simulation of properties? • Electronic, mechanical, surface chemical reactivity, etc Property Modeling • Electronic & transport properties of nanostructured materials (1) • Surface chemical reactivity (1) • Mechanical properties of nano-materials & interfaces (1) • High impact problems that modeling can address Technology Strategy

9. Gas phase synthesis of nanoparticles Modeling & Simulation • Goal: Predict size, structure, composition, orientation to surface, influence of catalyst & applied fields • Simulation & models should include • Multi-scale modeling (atomic to nanoscopic) (NIST) • Kinetics of Growth • Temperature dependence • Gas composition & structure • Catalyst nanostructure, shape, and energetics • Catalyst nucleation & growth (NIST) • Gas decomposition, diffusion, & segregation • Gas interaction with catalyst & catalyst nanostructure. • Nano-structure nucleation & growth • Fields (Topology, EM,gradients, stresses, etc.) Technology Strategy

10. Self Assembly Fundamentals Modeling & Simulation • Simulation & models should include • Multi-scale modeling ((atomic, macromolecular & mesoscopic scale) equilibrium and kinetic models • Long range fluid, solvent • Confining boundary conditions • Component interaction energetics • Polymer block or surfactant size, density, shape, diffusion, chain length, persistence (explain) • Shear/elongation, temperature, solvents • Fields (Topology, EM,gradients, stresses, etc.) • Surface & interface interactions • Predict nanostructure space group, shape, orientation, size, & size variation • Material functional properties as related to the structures • What level of information is required for simulation of properties from structures? • Electronic, mechanical, surface reactivity Technology Strategy

11. Electronic structure and electronic Transport Properties of nanostructures • Modeling & Simulation work required • Develop ab-initio and semi-empirical approaches to model the interactions of nanostructures with the environment (photons, adsorbates, magnetic fields, etc.) • Study the role of phonons in electronic transport and bandgap renormalization. • Develop approaches beyond LDA to calculate electronic structure and electronic transport. • Model interfaces in nanostructures (contact to metals, organic/inorganic interfaces, etc.) effect on electronic & transport properties. Technology Strategy

12. Surface Chemical Reactivity • Goal: Modeling of chemical activity and electronic properties of nanostructures with functionallization & inter-material interactions • Scope: Catalyst, nano-tubes, nano-particles, & self assembled surfaces • Functionalization, analytes, optical transitions, changing, etc • Chemical Reactivity • Bio reactivity/Toxicity Technology Strategy

13. Nanomechanics and Interfaces in Nanostructures • Modeling & Simulation Capabilities that need to be developed • At the nanoscale, understand issues of failure modes, interactions with substrates and other materials, etc • Develop predictive models to study the mechanical response of nanostructures to electrical, optical, magnetic, stimuli, etc. • Develop approaches to calculate the effects of mechanical deformations on electronic properties. • Modeling Methodology for mechanical Properties of materials, could be extended to nano. Technology Strategy

14. Back-up Technology Strategy

15. Liquid synthesis of Nanostructured MaterialsModeling & Simulation Goal: Predict size, structure, composition, orientation to surface, & influence of external fields • Simulation & models should include • Multi-scale modeling (atomic to mesoscopic) • Long range fluid, solvent • Stereo-chemical effects • Confining boundary conditions, e.g. role of passivating ligands and mixtures • Kinetics of Growth • Temperature dependence • Solution composition & solution phase segregation • Ligand interactions with the solution & crystal faces • Nucleation & growth (early stages of research) • Reactant diffusion, & segregation • Reactant solid state growth • Oxidation-reduction reactions (e.g. nano-electrochemistry) • Fields (Topology, EM,gradients, stresses, etc.) • Solvation (NIST) • Microfluidics (NIST) Technology Strategy