SCIENCE AND TECHNOLOGY FACILITIES COUNCIL

Salary: £22,096
Hours: Full time
Contract Type: Fixed Term
Location: Science and Technology Facilities Council, Rutherford Appleton Laboratory Harwell, Oxfordshire
Across the Solar System and Universe, vapour deposition of gases onto cold surfaces is a key mechanism for
the formation of a variety of ices. These ices provide a home for chemical reactions that overwise would
not be favourable, creating the rich variety of molecules seen around us. It is their structure that underpins
a lot of how this chemistry occurs and so it is an important parameter to understand. In addition to this, it
is also very important to have an understanding of the surface conditions that a rover/probe would land on
for future missions to different planetary bodies.
Over many years the formation of vapour-deposited ice has been studied on the NIMROD instrument at
ISIS, revealing detailed insight into the formation of molecules and protoplanetary disks. However, the
experimental data alone do not immediately yield an atomistic picture of the structure of the ice so
formed. As is typical in Disordered Materials experiments on NIMROD and other instruments, an atomistic
simulation is refined against available experimental data in order to offer further insight into the measured
material. However, this is largely restricted to equilibrium systems in the condensed phase, and workflows
do not currently exist in the group’s principal analysis software to permit this kind of treatment for the
amorphous ices which are the focus of the present placement.
External workflows based on scripted molecular dynamics simulations exist which are able to mimic the
experimental ice deposition through sequential deposition of water molecules onto a coarse grained silica
surface (representing a dust grain) at a variety of deposition temperatures in DLPOLY. However, the scripts
that automate this deposition are outdated and difficult to integrate with the group’s other software.
You will be responsible for investigating the existing workflows and refactoring them with a view to
integrating the core processes within the Dissolve software (https://www.projectdissolve.com). The
ultimate goal is to allow for the calculation of structure factors from the simulated deposited ice, and
provide the first critical steps in constructing a full workflow for the data-driven analysis of these porous
ices.

• Understand the key steps performed by the existing scripted workflows, and update / redesign asnecessary
• Fully automate the new process to improve user experience and allow full integration with theDissolve software
• Test method by running simulations to create various types of ice
• Benchmark against available neutron scattering data/general structural data