Integrating Simulations and Inelastic Neutron Spectroscopy at SNS

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Presentation transcript:

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

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.

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

ICE in Action SNS Phonon Scattering Data

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

BEAM’s INS Optimizer Tool

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

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

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

Questions?