DL_POLY/DL_FIELD/DL_ ANALYSER – An Integrated Software Engine for Molecular Simulations
21 Feb 2018
- Chin Yong (CCP5)



​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.

Some materials used in food packaging, for example, are composed of miniscule particles, some as small as 1000th the width of a human hair, which may be adsorbed into food and cause major concerns for human health. Other materials, such as those used in spacecraft design, can be badly damaged by tiny meteorites and debris crashing into them as they hurtle through space. Our scientists are using molecular simulations to explore the physical and chemical behaviour of these and other materials. Their work will aid the design of new materials and provide a cost-effective method of testing before materials are widely produced.

Full case study

Contact: O'Sullivan, Marion (STFC,RAL,SC)