[Neutron] Total Scattering workshop – Agenda

Fernandez, Elena elena at lanl.gov
Sat Sep 8 01:43:46 CEST 2012

Advanced Simulation Techniques for Total Scattering - Workshop
October 16-19, La Fonda hotel, Santa Fe, NM
Early registration deadline – 19th September 2012

The goal of the workshop will be to provide attendees with an opportunity to discuss current limitations in methods for modeling total scattering data and potential directions forward. The workshop will focus on how simulations and experiments can complement each other, including how total scattering can be used to validate atomistic simulation results (e.g., force-field accuracy). The agenda for the workshop is given below.

Any questions? – contact Claire White (whitece at lanl.gov<mailto:whitece at lanl.gov>) or Katharine Page (kpage at lanl.gov<mailto:kpage at lanl.gov>)

Tuesday, October 16

2:00 – 6:00           Tour of the Lujan Neutron Scattering Center. US and non-US citizens are invited. Register online for more information. Only those who have registered can participate in the tour. A bus will pick you up from the conference hotel at 2:00. The tour will be from 3PM-5PM, with the bus returning to the hotel at 6:00.

Wednesday, October 17
7:30 – 8:30             Breakfast and Discussions

Capturing Nanostructures and Surface Effects
Chair: Daniel Shoemaker

8:45 – 9:00           Welcome
9:00 – 9:20           Katharine Page (Los Alamos National Laboratory)
Accelerating Nanoscale Research: Linking Structure and Function in Finite Materials with Total Scattering and Computational Advancements
9:20 – 10:00        Alexandra Navrotsky (University of California, Davis)
Nanoscale Energetics and Structure in Crystalline and Amorphous Oxides and Carbonates
10:00 – 10:20      Reinhard Neder (University of Erlangen)
                                  Simulation Techniques for Ligand Decorated Nanoparticles
10:20 – 10:40      Hsiu-Wen Wang (Oak Ridge National Laboratory)
Investigation of the Structure and Stability of SnO2 Nanocrystal and its Surface-Bound Water

10:40 – 11:00      Break

Theoretical Modeling of Complex Materials
Chair: Martin Dove

11:00 – 11:40      Mark Johnson (Institut Laue Langevin)
                                Real and Virtual Experiments on Disordered Systems
11:40 – 12:00      Jason Haraldsen (Los Alamos National Laboratory)
Understanding the Magnetic Ground States in CuFeO2: Simulations for Inelastic Neutron Scattering
12:00 – 12:20      David Andersson (Los Alamos National Laboratory)
Density Functional Theory Calculations of UO2 oxidations: Evolution of UO2+x, U4O9-y, U3O7 and U3O8

12:20 – 2:20        Lunch

Tutorial: Introduction to Pair Distribution Function Analysis
Katharine Page and Claire White

2:00 - 3:00            Introduction to PDF Methods and Experimental Considerations
3:00 - 3:30            Introduction to Data Refinement
3:30 - 4:00            Break

4:00 - 5:00            Hands-on Data Refinement: Bulk Material and Nanoparticle (bring a laptop computer to participate)

5:30 – 7:30           Poster Session

Thursday, October 18

7:30 – 8:30           Breakfast and Discussions

Future Directions in Reverse Monte Carlo Analysis
Chair: Anna Llobet

9:00 - 9:40            Martin Dove (Queen Mary University of London)
The Reverse Monte Carlo Method for Analysis of Total Scattering Data
9:40 - 10:20         Daniel Shoemaker (Argonne National Laboratory)
Simultaneous Fits to Local and Long-Range Structure Using Reverse Monte Carlo Simulations

10:20 – 10:40      Break

Progress in Coupling Theory and Experiment
Chair: Mark Johnson

10:40 - 11:00       Claire White (Los Alamos National Laboratory)
                                Amorphous Materials: Potential Avenues for Uncovering Their Atomic Structures
11:00 - 11:20       Edward Kober (Los Alamos National Laboratory)
Strain Functionals for Characterizing Atomistic Geometries
11:20 - 11:40       Gopinath Subramanian (Los Alamos National Laboratory)
Statistics of Point Defects and Defect Clusters in Zirconium
11:40 - 12:00       Ido Regev (Los Alamos National Laboratory)
Structural Effective Temperature in Amorphous Solids

12:00 – 2:00        Lunch

Combining Local Probes for Complex Modeling
Chair: Takeshi Egami

2:00 - 2:40            Simon Billinge (Columbia University and Brookhaven National Laboratory)
Complex Materials, Complicated Structures, Complex Modeling
2:40 - 3:20            Nick Funnell (University of Oxford)
‘Solving’ Disordered Structures Using PDF Methods: Some Challenges and Opportunities
3:20 - 3:40            Peter Khalifah (Stony Brook University)
Local Structure of Oxynitrides for Solar Water Splitting
3:40 - 4:00            Xiao Hua (University of Cambridge)
Structural Study of the Anode Material Li1+xV1–xO2 for Li-ion Batteries by Solid State NMR and PDF Analyses

4:00 – 4:20           Break

Dynamic Pair Distribution Function Analysis
Chair: Simon Billinge

4:20 - 5:00            Takeshi Egami (University of Tennessee and Oak Ridge National Laboratory)
                                Dynamics of Liquid and Dynamic PDF

6:30 – 9:00           Dinner Banquet – Speaker John Sarrao (Los Alamos National Laboratory)

Friday, October 19

7:30 – 8:30           Breakfast and Discussions

Discussion: Bridging the Gaps: Theory and Experiment
Chair: Thomas Proffen

9:00 - 10:20         Discussion

10:20 – 10:40      Break

Discussion: Science Opportunities and Community Engagement
Chair: Katharine Page and Neil Henson

10:40 - 11:40       Discussion

11:40 – 12:00      Closing Remarks (Claire White)

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