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DOI 10.5286/raltr.2018009
Persistent URL http://purl.org/net/epubs/work/39552289
Record Status Checked
Record Id 39552289
Title Ab initio interpretation of neutron scattering data for aqueous solutions
Abstract We describe procedures for setting up, running and analysing ab initio molecular dynamics (AIMD) simulations on liquid solutions using state-of-the-art electronic structure and visualisation software. We also show how to compute free energies of reaction in solution using thermodynamic integration methods with simple distance constraints and how to compare results from AIMD with empirical potential structure refinement (EPSR) simulations of neutron scattering data. We provide sample inputs for AIMD (with the CP2K code) and EPSR, and Python conversion scripts for the calculation of free energies of reaction. The methods described here are based on extensive simulation work carried out in support to experimental measurements on the SANDALS spectrometer at ISIS.
Organisation ISIS , STFC , SCI-COMP
Funding Information
Related Research Object(s): 10.5286/edata/719
Licence Information: Creative Commons Attribution 4.0 International (CC BY 4.0)
Language English (EN)
Type Details URI(s) Local file(s) Year
Report RAL Technical Reports RAL-TR-2018-009. STFC, 2018. RAL-TR-2018-009.pdf 2018