|Title||Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source|
|Publication Type||Conference Paper|
|Year of Publication||2014|
|Authors||JM Borreguero, SI Campbell, OA Delaire, M Doucet, M Goswami, ME Hagen, VE Lynch, TE Proffen, S Ren, AT Savici, and BG Sumpter|
|Conference Name||Tms Annual Meeting|
This presentation will review developments on the integration of advanced modeling and simulation techniques into the analysis step of experimental data obtained at the Spallation Neutron Source. A workflow framework for the purpose of refining molecular mechanics force-fields against quasi-elastic neutron scattering data is presented. The workflow combines software components to submit model simulations to remote high performance computers, a message broker interface for communications between the optimizer engine and the simulation production step, and tools to convolve the simulated data with the experimental resolution. A test application shows the correction to a popular fixed-charge water model in order to account polarization effects due to the presence of solvated ions. Future enhancements to the refinement workflow are discussed. This work is funded through the DOE Center for Accelerating Materials Modeling.