In this section
NIMROD
NIMROD is designed for wide Q-range total scattering for disordered, semi-crystalline, amorphous or liquid samples, particularly those containing hydrogen. Example systems include battery electrolytes, porous materials, novel solvents and other complex materials systems.
Instrument scientists
To find out more about each team member, click the + symbol.
Technical information
• Wide accessible Q-range (0.01 – 50 Å-1)
• Forward scattering to handle hydrogen-containing sample
• Views both hydrogen moderator and water pre-moderator giving wide wavelength range incident beam suitable for total scattering
Related resources
Sample environment
NIMROD uses all standard types of sample environment, including furnaces, closed cycle refrigerators (CCRs), gas sticks. A bespoke gas-handling panel, suitable for gas-loading experiments, is available.
Software
Data correction
GudrunN & GudrunX
Gudrun is a the main data reduction program used for the processing and correction of total scattering data and is written and maintained by Alan Soper. It comes in two flavours:
- GudrunN is used for correcting neutron diffraction data taken (primarily) on SANDALS, NIMROD and GEM, taking the raw data and generating the experimental structure factor.
- GudrunX is used for correcting x-ray diffraction data, for example that taken on the group’s XRD instruments.
GudPy is a replacement user interface for Gudrun_GUI written by Jared Swift and offers a modern user interface with integrated plotting and enhanced workflows for data processing.
Installers for GudPy can be found on GitHub, along with the source code.
Data modelling
Empirical Potential Structure Refinement (EPSR)
EPSR is a Monte Carlo based modelling program that allows the reconstruction of a 3D model of the system under study, inputting information from the diffraction data in an iterative way. Once a suitable fit to the experimental data has been obtained, the underlying atomic model can then be probed for the structural properties of interest, either within EPSR itself or via external programs such as those in dlputils.
Dissolve builds on the success of EPSR and employs similar techniques, but utilises a full classical forcefield and is extensible to multi-configuration, million-atom simulations.
The source code for the project is hosted on GitHub.
The Multiscale Simulation Scattering Intensity Calculator (MuSSIC) is a tool to calculate neutron-weighted structure factors from coarse-grained simulation trajectories. The source code, user guide and documentation for the project is hosted on GitHub.
Recent publications
Instrument reference
All publications and datasets based on experiments using NIMROD should cite that the data is collected by DOI: 10.5286/isis.instrument.8182. Experiment DOIs follow the format 10.5286/ISIS.E.RBXXXXXXX, where XXXXXXX is the 7-digit experiment (RB) number and these can be viewed via the Data Gateway.
Reference publication: NIMROD: The Near and InterMediate Range Order Diffractometer of the ISIS second target station, Rev. Sci. Instrum. 81, 033905 (2010), DOI: 10.1063/1.3331655.