SCD Case Studies

Case Studies

Access a number of case studies and reports produced by the Scientific Computing Department on our work in various scientific fields with different industry and academic partners.

Accelerating Formulated Product Design by Computer Aided Approaches
Computer Aided Formulation
Building Better Tools for Tomography
The Visual Analytics and Imaging Systems group supports two Collaborative Computational Projects (CCPs) for tomography (imaging by sections) in material science and medical imaging.
CCP4 Crystallographic Software Reveals Route to Mutability of Enzymes
and was cited in the supporting background report for work that was awarded the Nobel Prize in Chemistry, 2018.
CCP5 Software DL_POLY contributes to explanation of archeological quandary
by confirming that fossilized ostrich eggshells preserve proteins bound to the solid surface of the eggshell.
CoSeC Impact Award 2020: Case Studies
The top-three winning applications are now available as case studies
Developing algorithms to solve real-world problems
Mathematical models are used to solve a whole host of problems, from being able to better predict changes in the economy to the design of new drugs to fight diseases. In each case, complex numerical models are designed to fit real-world observations.
DL_POLY/DL_FIELD/DL_ ANALYSER – An Integrated Software Engine for Molecular Simulations
Computational scientists at the Daresbury Laboratory have developed and integrated a series of software packages to investigate the behaviour of materials at the atomic scale.
Electronic Excitations in the Condensed Phase
The interaction of electromagnetic radiation (visible light, UV and IR radiation, X-rays, etc.) with matter is governed by the rules of quantum mechanics.
Growth of Nano-Domains in Gd-CeO2 Mixtures: Hybrid Monte Carlo Simulations
Due to growing concern about global warming and dwindling supplies of fossil fuels, increasing interest is being directed towards alternative sources of energy.
Laser technique opens door to effective global carbon dioxide reduction and clean fuel production
UK scientists have developed a new approach using lasers that opens the door to finding an efficient way to convert waste carbon dioxide (CO2), a greenhouse gas, into a clean fuel.
Longbow - lowering technological barriers in advanced computing
Scientists can now concentrate on advanced science and spend less time dealing with basic computing needs, thanks to an innovative tool developed by experts from STFC's Scientific Computing Department.
Machine learning for new drug discovery
Finding suitable compounds for use in the development of new drugs is expensive and time-consuming, but researchers from STFC's Scientific Computing Department are working on new ways to improve both cost and time.
New analytical technique to unravel degradation mechanisms of electro-active materials and accelerate improvements of battery technologies
New study on anti-cancer drug treatment could greatly lessen negative side effects on patients
NMR Spectroscopy- Combining computation and experiment
Nuclear Magnetic Resonance (NMR) has historically been a fundamental technique to explore the molecular structure of new substances.
Simulation software fuels workflow efficiency in the nuclear industry
Computational scientists from the Science and Technology Facilities Council and Queen Mary University, London, have developed new software that helps the nuclear industry to manage the safety of radioactive materials and streamline workflows.
Study of Anti-Cancer Drugs
Task Based Parallelism with OpenMP : A case study with DL-POLY 4
Our scientists are developing ways to speed-up codes and produce faster and more efficient processing.