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Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source

Publication ,  Conference
Borreguero, JM; Campbell, SI; Delaire, OA; Doucet, M; Goswami, M; Hagen, ME; Lynch, VE; Proffen, TE; Ren, S; Savici, AT; Sumpter, BG
Published in: TMS Annual Meeting
January 1, 2014

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.

Duke Scholars

Published In

TMS Annual Meeting

DOI

Publication Date

January 1, 2014

Start / End Page

297 / 308
 

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Borreguero, J. M., Campbell, S. I., Delaire, O. A., Doucet, M., Goswami, M., Hagen, M. E., … Sumpter, B. G. (2014). Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source. In TMS Annual Meeting (pp. 297–308). https://doi.org/10.1002/9781118889879.ch39
Borreguero, J. M., S. I. Campbell, O. A. Delaire, M. Doucet, M. Goswami, M. E. Hagen, V. E. Lynch, et al. “Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source.” In TMS Annual Meeting, 297–308, 2014. https://doi.org/10.1002/9781118889879.ch39.
Borreguero JM, Campbell SI, Delaire OA, Doucet M, Goswami M, Hagen ME, et al. Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source. In: TMS Annual Meeting. 2014. p. 297–308.
Borreguero, J. M., et al. “Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source.” TMS Annual Meeting, 2014, pp. 297–308. Scopus, doi:10.1002/9781118889879.ch39.
Borreguero JM, Campbell SI, Delaire OA, Doucet M, Goswami M, Hagen ME, Lynch VE, Proffen TE, Ren S, Savici AT, Sumpter BG. Integrating advanced materials simulation techniques into an automated data analysis workflow at the spallation neutron source. TMS Annual Meeting. 2014. p. 297–308.

Published In

TMS Annual Meeting

DOI

Publication Date

January 1, 2014

Start / End Page

297 / 308