1. Integrating Simulations and Inelastic Neutron Spectroscopy at SNS
Jose Borreguero
Neutron Data Analysis & Visualization Division
SNS, ORNL

2. Outline Refinement of DFT phonon-dispersion relations
ACUMEN
BEAM
Integrating modeling for VISION data
ICE
Here’s a outline of the main points, I’ll briefly show you the current state of determining water exchange rates on Barium ions, which is a simpler system than the surface of a mineral. I’ll quickly follow with a description of the quasielastic experiments and the molecular dynamics simulations. I will discuss the range of validity of using simulations as a model and after that use this model to calculate the exchange rates of water on the Barite surface and their temperature dependence. In the final two points I’ll show how you can play with the simulated atomic trajectories in order to split the QENS signal according to different water populations or to different volumes of the solvent, and what information can you gain from these partitions.

4. BEAM’s Distributed Multi-tier Architecture
BEAM Data Visualization
/Interaction Tier
(Light-weight Java Application)
From anywhere on www via XCAMS (HTTPS)
CADES
BEAM Web & Data Tier
CADES Cluster Computing
CADES
Storage
LOCA L
MySQL
Database
Data
& Artifacts
Scientific Instrument Tier
Experimental Resources
Scanning Transmission Electron Microscopy (STEM)
Neutron Beamline Experiments
Scanning Probe Microscopy (SPM)
High Speed Secure Data Transfer
Supercomputing Tier

5. ICE in Action
SNS Phonon Scattering Data

6. Refinement of DFT phonon-dispersion relations
Jennifer Niedziela
Dipanshu Bansal
Feng Bao
Yawei Hui
Olivier Delaire
Rick Archibald (ACUMEN)
Eric Lingergelt (BEAM)

13. BEAM’s INS Optimizer Tool

14. Integrated modeling for VISION data
Anibal Ramirez Cuesta
Jerry Bernholc
Jiayong Zhang
Luke Daemen
Yongqiang Cheng
Alex McCaskey (ICE)
Jay Jay Billings (ICE)

15. A Workflow for Simulation and Data Integration
Today this is what we do at VISION using VirtuES (Virtual Experiments in Spectroscopy)
CASTEP
VASP
Quantum Espresso
Gaussian
Vibrational modes and frequencies
INS simulation (aClimax)
Simulated INS spectra
Sample
VISION
Data reduction and analysis (Mantid)
Measured INS spectra
Peak assignment
(An)harmonicity
Mapping out the local potential energy profile using finite displacement, frozen phonon, molecular dynamics
Phase transition
Measured diffraction
Revealing the kinetics and the transition pathway
Structure-dynamics correlation
Understanding mechanisms and properties at atomic level

16. Integrated modeling: peak assignment and data interpretation
Gate closed
Gate open
2.9 Å
3.4 Å
Measured (upper panel) and simulated (lower panel) INS spectra of blank ZIF-8 and ZIF-8+N2.
Structure of blank ZIF-8 and ZIF-8 loaded with N2.
M.E. Casco, Y.Q. Cheng, L.L. Daemen, D. Fairén-Jiménez, E.V. Ramos-Fernández, A.J. Ramirez-Cuesta, and J. Silvestre-Albero, Chem. Comm. (2016) 52, 3639

18. Questions?