Liquid Water

Structure of liquid water at 298 K, refining against three isotopically-labelled neutron datasets

60 minutes

Summary

It should be no surprise that water is present in a significant fraction of disordered materials studies, owing to its importance to just about everything, and its presence just about everywhere! Here we’ll set up, run, refine, and analyse the structure of liquid water at 298 K using three neutron scattering datasets measured on the SANDALS diffractometer at the ISIS Pulsed Neutron and Muon Source in 2001. This will illustrate most of the core workflows in Dissolve when applying it to the analysis of neutron scattering data, and is an excellent place to start if you’re new to the analysis of disordered materials.

Preparation

Download the example data as a zip or tar.gz and unpack it if you haven’t done so already. Alternatively, download the data files listed below and save them to a location of your choice.

Save your input file under a sensible name in same directory as the example data

Let's begin!

Liquid Water

Summary

Preparation

Step 1 - Create a Water Species

Step 1a - Draw the Molecule

Step 1b - Add Isotopologues

Step 2 - Set up a Configuration

Step 3 - Set up Basic Processing

Step 4 - Equilibrate the System

Step 5 - Assessing the Reference Potential

Step 6 - Fix the Water Molecule Geometry

Step 7 - Set up Potential Refinement

Step 8 - Managing the Refinement

Step 9 - Setting up Analysis

Step 9a - Centre-of-Mass RDF

Step 9b - Hydrogen Bond Geometry

Step 9c - Centre-of-Mass Spatial Density

Step 10 - Running the Analysis