Dissolve: next generation software for the interrogation of total scattering data by empirical potential generation

Abstract

A new code for the simulation of total scattering data based on the refinement of structure via generation of empirical potentials is presented. The code implements methodology similar to that in the Empirical Potential Structure Refinement code by A. K. Soper, but has been built from the ground up with complex and large target systems in mind. Results from a preliminary version of the code are shown to be consistent with those expected from its predecessor, and the new method is shown to be capable (presently) of handling systems of up to 3×10⁶ atoms.

GRAPHICAL ABSTRACT

KEYWORDS:

• Total neutron scattering
• simulation
• empirical potential structure refinement

Acknowledgements

The author thanks the Disordered Materials group at ISIS as a whole for encouragement and inspiration in the creation of Dissolve, TFH for the provision of comparative data for benzene, DTB for fruitful discussions and the occasional required kick of inspiration, and AKS for (unwittingly) setting this author a particularly challenging task in an ultimately pleasant area of research.

Disclosure statement

No potential conflict of interest was reported by the author.

ORCID

Tristan Youngs http://orcid.org/0000-0003-3538-5572

Notes

1 The term ‘total scattering’ is taken to mean the measurement or analysis of the total structure factor of a system which (potentially) contains signals arising from diffuse, Bragg, and small-angle scattering.

2 For a practical overview of isotopic substitution related to the study of Disordered Materials, see: https://www.isis.stfc.ac.uk/OtherFiles/Disordered%20Materials/DM%20Isotopic%20Substitution%20Experiments%20v1.0.pdf

3 H. Playford, private communication.

4 ‘International Review of Disordered Materials Instrumentation 2012 – 2017’, D. T. Bowron, S. K. Callear, A. C. Hannon, S. Gaertner, T. F. Headen, S. Imberti, A. K. Soper & T. G. A. Youngs, 2018 (unpublished).

5 EPSRgui v1.1.2, © S. K. Callear, retrieved from https://www.isis.stfc.ac.uk/Pages/Empirical-Potential-Structure-Refinement.aspx, February 2019.

6 Dissolve v0.4.0, © T. G. A. Youngs, retrieved from https://www.github.com/trisyoungs/dissolve.

7 ‘The DL_POLY Classic User Manual’, W. Smith, T. R. Forester, and I. T. Todorov, version 1.9 (April 2012).