Ab initio interpretation of neutron scattering data for aqueous solutions

ePubs

The open archive for STFC research publications

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
Contributors	N Holzmann (STFC Rutherford Appleton Lab.), S Imberti (STFC Rutherford Appleton Lab.), L Bernasconi (STFC Rutherford Appleton Lab.)
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
Keywords
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